From d5e22c778013f67d74ab0055cf656e4d64de5f5c Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 1 Sep 2023 11:44:29 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20aiidatea?= =?UTF-8?q?m/aiida-code-registry@bb334a249cd3f2ca8dd5f60e0841865fd7242de3?= =?UTF-8?q?=20=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- database.json | 1512 ++++++++++++++++++++++---------------------- database_v2.json | 1512 ++++++++++++++++++++++---------------------- database_v2_1.json | 1474 +++++++++++++++++++++--------------------- 3 files changed, 2249 insertions(+), 2249 deletions(-) diff --git a/database.json b/database.json index b519c75..d9667ab 100644 --- a/database.json +++ b/database.json @@ -1,117 +1,10 @@ { - "fidis.epfl.ch": { - "fidis-serial": { - "computer-setup": { - "label": "fidis-serial", - "hostname": "fidis.epfl.ch", - "description": "Fidis EPFL computer using serial partition", - "transport": "ssh", - "scheduler": "slurm", - "work_dir": "/scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 1, - "prepend_text": "#SBATCH --partition=serial", - "append_text": " " - }, - "computer-configure": { - "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" - }, - "zeopp-46ce745": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "input_plugin": "zeopp.network", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "ddec-09_26_2017": { - "label": "ddec-09_26_2017", - "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", - "input_plugin": "ddec", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "raspa-4467e14": { - "label": "raspa-4467e14", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "input_plugin": "raspa", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", - "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", - "append_text": " " - }, - "cp2k-7.1": { - "label": "cp2k-7.1", - "description": "CP2K 7.1 compiled by SCITAS", - "input_plugin": "cp2k", - "on_computer": true, - "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", - "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", - "append_text": " " - } - }, - "fidis": { - "computer-setup": { - "label": "fidis", - "hostname": "fidis.epfl.ch", - "description": "fidis EPFL computer", - "transport": "ssh", - "scheduler": "slurm", - "work_dir": "/scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 28, - "prepend_text": " ", - "append_text": " " - }, - "computer-configure": { - "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" - }, - "zeopp-46ce745": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "input_plugin": "zeopp.network", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "ddec-09_26_2017": { - "label": "ddec-09_26_2017", - "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", - "input_plugin": "ddec", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "raspa-4467e14": { - "label": "raspa-4467e14", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "input_plugin": "raspa", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", - "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", - "append_text": " " - }, - "cp2k-7.1": { - "label": "cp2k-7.1", - "description": "CP2K 7.1 compiled by SCITAS", - "input_plugin": "cp2k", - "on_computer": true, - "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", - "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", - "append_text": " " - } - }, - "default": "fidis" - }, "tigu.empa.ch": { "tigu": { + "computer-configure": { + "safe_interval": 30.0, + "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + }, "computer-setup": { "label": "tigu", "hostname": "10.128.1.11", @@ -125,9 +18,14 @@ "mpirun_command": "srun", "prepend_text": "export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 30.0, - "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "Quantum ESPRESSO projwfc.x", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", + "append_text": " " }, "gaussian-16": { "label": "gaussian-16", @@ -138,13 +36,13 @@ "prepend_text": " ", "append_text": " " }, - "cubegen": { - "label": "cubegen", - "description": "Cubegen utility from Gaussian 16 package.", - "input_plugin": "gaussian.cubegen", + "pp-6.7": { + "label": "pp-6.7", + "description": "Quantum ESPRESSO pp.x", + "input_plugin": "quantumespresso.pp", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/cubegen", - "prepend_text": " ", + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " }, "cp2k-8.1": { @@ -156,33 +54,15 @@ "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load CP2K/8.1-foss-2020b\nexport CP2K_DATA_DIR=\"/home/eimk/.local/easybuild/software/CP2K/8.1-foss-2020b/data\"\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "Quantum ESPRESSO projwfc.x", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, - "formchk": { - "label": "formchk", - "description": "", - "input_plugin": "gaussian.formchk", + "cubegen": { + "label": "cubegen", + "description": "Cubegen utility from Gaussian 16 package.", + "input_plugin": "gaussian.cubegen", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/formchk", + "remote_abs_path": "/opt/g16_avx2/cubegen", "prepend_text": " ", "append_text": " " }, - "pp-6.7": { - "label": "pp-6.7", - "description": "Quantum ESPRESSO pp.x", - "input_plugin": "quantumespresso.pp", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, "pw-6.7": { "label": "pw-6.7", "description": "Quantum ESPRESSO pw.x", @@ -191,9 +71,22 @@ "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pw.x", "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " + }, + "formchk": { + "label": "formchk", + "description": "", + "input_plugin": "gaussian.formchk", + "on_computer": true, + "remote_abs_path": "/opt/g16_avx2/formchk", + "prepend_text": " ", + "append_text": " " } }, "tigu-mpirun": { + "computer-configure": { + "safe_interval": 30.0, + "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + }, "computer-setup": { "label": "tigu-mpirun", "hostname": "10.128.1.11", @@ -207,9 +100,14 @@ "mpirun_command": "mpirun -np {tot_num_mpiprocs}", "prepend_text": "export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 30.0, - "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "Quantum ESPRESSO projwfc.x", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", + "append_text": " " }, "gaussian-16": { "label": "gaussian-16", @@ -220,13 +118,13 @@ "prepend_text": " ", "append_text": " " }, - "cubegen": { - "label": "cubegen", - "description": "Cubegen utility from Gaussian 16 package.", - "input_plugin": "gaussian.cubegen", + "pp-6.7": { + "label": "pp-6.7", + "description": "Quantum ESPRESSO pp.x", + "input_plugin": "quantumespresso.pp", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/cubegen", - "prepend_text": " ", + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " }, "cp2k-8.1": { @@ -238,33 +136,15 @@ "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load CP2K/8.1-foss-2020b\nexport CP2K_DATA_DIR=\"/home/eimk/.local/easybuild/software/CP2K/8.1-foss-2020b/data\"\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "Quantum ESPRESSO projwfc.x", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, - "formchk": { - "label": "formchk", - "description": "", - "input_plugin": "gaussian.formchk", + "cubegen": { + "label": "cubegen", + "description": "Cubegen utility from Gaussian 16 package.", + "input_plugin": "gaussian.cubegen", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/formchk", + "remote_abs_path": "/opt/g16_avx2/cubegen", "prepend_text": " ", "append_text": " " }, - "pp-6.7": { - "label": "pp-6.7", - "description": "Quantum ESPRESSO pp.x", - "input_plugin": "quantumespresso.pp", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, "pw-6.7": { "label": "pw-6.7", "description": "Quantum ESPRESSO pw.x", @@ -273,64 +153,37 @@ "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pw.x", "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " + }, + "formchk": { + "label": "formchk", + "description": "", + "input_plugin": "gaussian.formchk", + "on_computer": true, + "remote_abs_path": "/opt/g16_avx2/formchk", + "prepend_text": " ", + "append_text": " " } }, "default": "tigu" }, - "lsmosrv4": { - "ch315": { + "merlin.psi.ch": { + "gpu": { + "computer-configure": { + "safe_interval": 60 + }, "computer-setup": { - "label": "ch315", - "hostname": "lsmosrv4.epfl.ch", - "description": "Local server ch315 at LSMO", + "label": "merlin6", + "hostname": "merlin-l-01.psi.ch", + "description": "Merlin6 HPC at PSI", "transport": "ssh", "scheduler": "slurm", - "work_dir": "/home/{username}/aiida_run/", + "work_dir": "/shared-scratch/{username}/aiida_run/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 1, - "prepend_text": " ", + "mpiprocs_per_machine": 20, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=gmerlin6\n#SBATCH --partition=gpu\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", "append_text": " " }, - "raspa-CH315": { - "label": "raspa-CH315", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "input_plugin": "raspa", - "on_computer": true, - "remote_abs_path": "/usr/local/bin/lsmo-codes/simulate_4467e14_ubu18", - "prepend_text": "export DYLD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\nexport LD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\n", - "append_text": " " - }, - "zeopp-CH315": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "input_plugin": "zeopp.network", - "on_computer": true, - "remote_abs_path": "/usr/local/bin/lsmo-codes/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - } - }, - "default": "ch315" - }, - "merlin.psi.ch": { - "gpu": { - "computer-setup": { - "label": "merlin6", - "hostname": "merlin-l-01.psi.ch", - "description": "Merlin6 HPC at PSI", - "transport": "ssh", - "scheduler": "slurm", - "work_dir": "/shared-scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 20, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=gmerlin6\n#SBATCH --partition=gpu\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60 - }, "pw-7.0-cpu": { "label": "pw-7.0", "description": "PW compiled for CPU", @@ -340,15 +193,6 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "projwfc-7.0-cpu": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for CPU", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", - "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", - "append_text": " " - }, "pp-7.0-cpu": { "label": "pp-7.0", "description": "PP compiled for CPU", @@ -358,12 +202,12 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "dos-7.0-cpu": { - "label": "dos-7.0", - "description": "QE dos.x compiled for CPU", - "input_plugin": "quantumespresso.dos", + "projwfc-7.0-cpu": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for CPU", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, @@ -375,9 +219,21 @@ "remote_abs_path": "/opt/psi/MPI/qe/7.0/pgi-mpi/21.5/pgi/21.5/bin/pw.x", "prepend_text": "module use unstable;\nmodule load pgi/21.5 pgi-mpi/21.5\nmodule load qe/7.0\n", "append_text": " " + }, + "dos-7.0-cpu": { + "label": "dos-7.0", + "description": "QE dos.x compiled for CPU", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", + "append_text": " " } }, "cpu": { + "computer-configure": { + "safe_interval": 60 + }, "computer-setup": { "label": "merlin6", "hostname": "merlin-l-01.psi.ch", @@ -391,9 +247,6 @@ "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=merlin6\n#SBATCH --partition=general\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60 - }, "pw-7.0-cpu": { "label": "pw-7.0", "description": "PW compiled for CPU", @@ -403,15 +256,6 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "projwfc-7.0-cpu": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for CPU", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", - "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", - "append_text": " " - }, "pp-7.0-cpu": { "label": "pp-7.0", "description": "PP compiled for CPU", @@ -421,12 +265,12 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "dos-7.0-cpu": { - "label": "dos-7.0", - "description": "QE dos.x compiled for CPU", - "input_plugin": "quantumespresso.dos", + "projwfc-7.0-cpu": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for CPU", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, @@ -438,236 +282,368 @@ "remote_abs_path": "/opt/psi/MPI/qe/7.0/pgi-mpi/21.5/pgi/21.5/bin/pw.x", "prepend_text": "module use unstable;\nmodule load pgi/21.5 pgi-mpi/21.5\nmodule load qe/7.0\n", "append_text": " " + }, + "dos-7.0-cpu": { + "label": "dos-7.0", + "description": "QE dos.x compiled for CPU", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", + "append_text": " " } }, "default": "cpu" }, - "daint.cscs.ch": { - "hybrid-s1141": { + "eiger.cscs.ch": { + "multicore-mr0-debug": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" + }, "computer-setup": { - "label": "daint-hybrid-s1141", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141", + "label": "eiger-mc-mr0-debug", + "hostname": "eiger.cscs.ch", + "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", "transport": "ssh", "scheduler": "slurm", - "shebang": "#!/bin/bash -l", - "mpiprocs_per_machine": 12, - "num_cores_per_mpiproc": 1, - "queue_name": "normal", - "work_dir": "/scratch/snx3000/{username}/aiida/", + "work_dir": "/scratch/e1000/{username}/aiida/", + "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=s1141\n#SBATCH --constraint=gpu\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nsource $MODULESHOME/init/bash\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n" - }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" - }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.overlap", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "mpiprocs_per_machine": 128, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=debug\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n#SBATCH --time=00:30:00\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", "append_text": " " }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "input_plugin": "nanotech_empa.hrstm", + "dos-6.8-multicore": { + "label": "dos-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.dos", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", - "input_plugin": "cp2k", + "projwfc-6.8-multicore": { + "label": "projwfc-6.8", + "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "input_plugin": "cp2k", + "pw-6.8-multicore": { + "label": "pw-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " + } + }, + "multicore-mr0": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "computer-setup": { + "label": "eiger-mc-mr0", + "hostname": "eiger.cscs.ch", + "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", + "transport": "ssh", + "scheduler": "slurm", + "work_dir": "/scratch/e1000/{username}/aiida/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 128, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", "append_text": " " }, - "dos-7.0-multicore": { - "label": "dos-7.0", - "description": "QE dos.x compiled for daint-mc", + "dos-6.8-multicore": { + "label": "dos-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", "input_plugin": "quantumespresso.dos", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.stm", + "projwfc-6.8-multicore": { + "label": "projwfc-6.8", + "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "pp-7.0-multicore": { - "label": "pp-7.0", - "description": "PP compiled for daint-mc", - "input_plugin": "quantumespresso.pp", + "pw-6.8-multicore": { + "label": "pw-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " + } + }, + "default": "multicore-mr0" + }, + "paratera": { + "tianhe-2": { + "computer-configure": { + "port": 2200, + "allow_agent": false, + "safe_interval": 60.0, + "use_login_shell": true }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "computer-setup": { + "label": "paratera-th2", + "description": "TianHe-2 supercomputer provided by paratera", + "hostname": "119.90.38.52", + "transport": "ssh", + "scheduler": "slurm", + "shebang": "#!/usr/bin/env bash", + "work_dir": "/PARA/{username}/aiida", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 24, + "prepend_text": "", + "append_text": "" + }, + "pw-6.5": { + "label": "pw-6.5", + "description": "Quantum ESPRESSO v6.5", + "input_plugin": "quantumespresso.pw", + "on_computer": true, + "remote_abs_path": "/WORK/app/Quantum_Espresso/6.5-MPI/bin/pw.x", + "prepend_text": "ulimit -s unlimited\nsource /PARA/app/scripts/cn-module.sh\nmodule load Quantum_Espresso/6.5-icc-15.0.1\n", + "append_text": " " + } + }, + "default": "tianhe-2" + }, + "lsmosrv6": { + "ch315": { + "computer-setup": { + "label": "ch315", + "hostname": "lsmosrv6.epfl.ch", + "description": "Local server ch315 at LSMO", + "transport": "ssh", + "scheduler": "slurm", + "work_dir": "/home/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 1, + "prepend_text": " ", "append_text": " " }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", + "zeopp-CH315": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "input_plugin": "zeopp.network", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", + "remote_abs_path": "/usr/local/bin/lsmo-codes/network_46ce745_ubu18", + "prepend_text": " ", "append_text": " " }, - "projwfc-7.0-multicore": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for daint-mc", + "raspa-CH315": { + "label": "raspa-CH315", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "input_plugin": "raspa", + "on_computer": true, + "remote_abs_path": "/usr/local/bin/lsmo-codes/simulate_4467e14_ubu18", + "prepend_text": "export DYLD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\nexport LD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\n", + "append_text": " " + } + }, + "default": "ch315" + }, + "imxgesrv1.epfl.ch": { + "imxgesrv1": { + "computer-configure": { + "safe_interval": 60 + }, + "computer-setup": { + "label": "imxgesrv1", + "hostname": "imxgesrv1.epfl.ch", + "description": "imxgesrv EPFL computer", + "transport": "ssh", + "scheduler": "slurm", + "work_dir": "/exports/commonscratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 32, + "prepend_text": "#SBATCH --cpus-per-task=2\n\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}\n", + "append_text": " " + }, + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "QuantumESPRESSO 6.7.0 projwfc.x code", "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/projwfc.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " }, - "projwfc-7.2-hybrid": { - "label": "projwfc-7.2", - "description": "PROJWFC compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "dos-6.7": { + "label": "dos-6.7", + "description": "QuantumESPRESSO 6.7.0 dos.x code", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/dos.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "input_plugin": "quantumespresso.pw", + "ph-6.7": { + "label": "ph-6.7", + "description": "QuantumESPRESSO 6.7.0", + "input_plugin": "quantumespresso.ph", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/ph.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", + "pw-6.7": { + "label": "pw-6.7", + "description": "QuantumESPRESSO 6.7.0", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/pw.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " } }, - "multicore": { + "default": "imxgesrv1" + }, + "fidis.epfl.ch": { + "fidis": { + "computer-configure": { + "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" + }, "computer-setup": { - "label": "daint-mc", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "label": "fidis", + "hostname": "fidis.epfl.ch", + "description": "fidis EPFL computer", "transport": "ssh", "scheduler": "slurm", - "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "work_dir": "/scratch/{username}/aiida_run/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 36, - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", + "mpiprocs_per_machine": 28, + "prepend_text": " ", "append_text": " " }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + "cp2k-7.1": { + "label": "cp2k-7.1", + "description": "CP2K 7.1 compiled by SCITAS", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", + "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", + "append_text": " " }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.overlap", + "raspa-4467e14": { + "label": "raspa-4467e14", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "input_plugin": "raspa", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", + "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", "append_text": " " }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "input_plugin": "nanotech_empa.hrstm", + "ddec-09_26_2017": { + "label": "ddec-09_26_2017", + "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", + "input_plugin": "ddec", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", + "prepend_text": " ", "append_text": " " }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "zeopp-46ce745": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "input_plugin": "zeopp.network", + "on_computer": true, + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", + "prepend_text": " ", "append_text": " " + } + }, + "fidis-serial": { + "computer-configure": { + "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", + "computer-setup": { + "label": "fidis-serial", + "hostname": "fidis.epfl.ch", + "description": "Fidis EPFL computer using serial partition", + "transport": "ssh", + "scheduler": "slurm", + "work_dir": "/scratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 1, + "prepend_text": "#SBATCH --partition=serial", + "append_text": " " + }, + "cp2k-7.1": { + "label": "cp2k-7.1", + "description": "CP2K 7.1 compiled by SCITAS", "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", + "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", "append_text": " " }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "input_plugin": "cp2k", + "raspa-4467e14": { + "label": "raspa-4467e14", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "input_plugin": "raspa", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", + "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", "append_text": " " }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "ddec-09_26_2017": { + "label": "ddec-09_26_2017", + "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", + "input_plugin": "ddec", + "on_computer": true, + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", + "prepend_text": " ", + "append_text": " " + }, + "zeopp-46ce745": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "input_plugin": "zeopp.network", + "on_computer": true, + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", + "prepend_text": " ", + "append_text": " " + } + }, + "default": "fidis" + }, + "daint.cscs.ch": { + "multicore-em01": { + "computer-configure": { + "safe_interval": 60, + "proxy_jump": "{username}@ela.cscs.ch" + }, + "computer-setup": { + "label": "daint-mc-em01", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account.", + "transport": "ssh", + "scheduler": "slurm", + "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 36, + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=em01\n#SBATCH --constraint=mc\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", "append_text": " " }, "dos-7.0-multicore": { @@ -679,15 +655,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.stm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, "pp-7.0-multicore": { "label": "pp-7.0", "description": "PP compiled for daint-mc", @@ -697,15 +664,33 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "projwfc-7.0-multicore": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for daint-mc", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.2-hybrid": { + "label": "projwfc-7.2", + "description": "PROJWFC compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.overlap", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, "ppafm": { "label": "ppafm", "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", @@ -715,20 +700,29 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, - "projwfc-7.0-multicore": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for daint-mc", - "input_plugin": "quantumespresso.projwfc", + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "projwfc-7.2-hybrid": { - "label": "projwfc-7.2", - "description": "PROJWFC compiled for daint-gpu", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -742,6 +736,24 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.stm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "input_plugin": "nanotech_empa.hrstm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, "2ppafm": { "label": "2ppafm", "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", @@ -750,13 +762,35 @@ "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "append_text": " " } }, - "hybrid": { + "hybrid-s1141": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + }, "computer-setup": { - "label": "daint-hybrid", + "label": "daint-hybrid-s1141", "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141", "transport": "ssh", "scheduler": "slurm", "shebang": "#!/bin/bash -l", @@ -765,18 +799,104 @@ "queue_name": "normal", "work_dir": "/scratch/snx3000/{username}/aiida/", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --constraint=gpu\n#SBATCH --hint=nomultithread\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###\n" + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=s1141\n#SBATCH --constraint=gpu\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nsource $MODULESHOME/init/bash\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + "dos-7.0-multicore": { + "label": "dos-7.0", + "description": "QE dos.x compiled for daint-mc", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pp-7.0-multicore": { + "label": "pp-7.0", + "description": "PP compiled for daint-mc", + "input_plugin": "quantumespresso.pp", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.0-multicore": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for daint-mc", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.2-hybrid": { + "label": "projwfc-7.2", + "description": "PROJWFC compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.overlap", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", + "append_text": " " + }, + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", + "append_text": " " + }, + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", + "input_plugin": "quantumespresso.pw", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.overlap", + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.stm", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, @@ -789,11 +909,20 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -806,24 +935,26 @@ "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", "prepend_text": "module load daint-gpu\nmodule load CP2K\n", "append_text": " " + } + }, + "hybrid": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "input_plugin": "cp2k", - "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", - "append_text": " " - }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " + "computer-setup": { + "label": "daint-hybrid", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off", + "transport": "ssh", + "scheduler": "slurm", + "shebang": "#!/bin/bash -l", + "mpiprocs_per_machine": 12, + "num_cores_per_mpiproc": 1, + "queue_name": "normal", + "work_dir": "/scratch/snx3000/{username}/aiida/", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --constraint=gpu\n#SBATCH --hint=nomultithread\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###\n" }, "dos-7.0-multicore": { "label": "dos-7.0", @@ -834,15 +965,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.stm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, "pp-7.0-multicore": { "label": "pp-7.0", "description": "PP compiled for daint-mc", @@ -852,24 +974,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", - "append_text": " " - }, "projwfc-7.0-multicore": { "label": "projwfc-7.0", "description": "PROJWFC compiled for daint-mc", @@ -888,43 +992,6 @@ "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "input_plugin": "quantumespresso.pw", - "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", - "append_text": " " - } - }, - "multicore-em01": { - "computer-setup": { - "label": "daint-mc-em01", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account.", - "transport": "ssh", - "scheduler": "slurm", - "work_dir": "/scratch/snx3000/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 36, - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=em01\n#SBATCH --constraint=mc\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60, - "proxy_jump": "{username}@ela.cscs.ch" - }, "overlap": { "label": "overlap", "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", @@ -934,31 +1001,13 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "input_plugin": "nanotech_empa.hrstm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", - "input_plugin": "cp2k", + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, "cp2k-9.1-multicore": { @@ -970,21 +1019,30 @@ "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "dos-7.0-multicore": { - "label": "dos-7.0", - "description": "QE dos.x compiled for daint-mc", - "input_plugin": "quantumespresso.dos", + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, @@ -997,31 +1055,77 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "pp-7.0-multicore": { - "label": "pp-7.0", - "description": "PP compiled for daint-mc", - "input_plugin": "quantumespresso.pp", + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "input_plugin": "nanotech_empa.hrstm", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "append_text": " " + } + }, + "multicore": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + }, + "computer-setup": { + "label": "daint-mc", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "transport": "ssh", + "scheduler": "slurm", + "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 36, + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", + "append_text": " " + }, + "dos-7.0-multicore": { + "label": "dos-7.0", + "description": "QE dos.x compiled for daint-mc", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pp-7.0-multicore": { + "label": "pp-7.0", + "description": "PP compiled for daint-mc", + "input_plugin": "quantumespresso.pp", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, "projwfc-7.0-multicore": { @@ -1042,210 +1146,106 @@ "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "input_plugin": "quantumespresso.pw", + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.overlap", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", "input_plugin": "nanotech_empa.afm", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " - } - }, - "default": "hybrid" - }, - "paratera": { - "tianhe-2": { - "computer-setup": { - "label": "paratera-th2", - "description": "TianHe-2 supercomputer provided by paratera", - "hostname": "119.90.38.52", - "transport": "ssh", - "scheduler": "slurm", - "shebang": "#!/usr/bin/env bash", - "work_dir": "/PARA/{username}/aiida", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 24, - "prepend_text": "", - "append_text": "" }, - "computer-configure": { - "port": 2200, - "allow_agent": false, - "safe_interval": 60.0, - "use_login_shell": true - }, - "pw-6.5": { - "label": "pw-6.5", - "description": "Quantum ESPRESSO v6.5", - "input_plugin": "quantumespresso.pw", + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/WORK/app/Quantum_Espresso/6.5-MPI/bin/pw.x", - "prepend_text": "ulimit -s unlimited\nsource /PARA/app/scripts/cn-module.sh\nmodule load Quantum_Espresso/6.5-icc-15.0.1\n", - "append_text": " " - } - }, - "default": "tianhe-2" - }, - "eiger.cscs.ch": { - "multicore-mr0": { - "computer-setup": { - "label": "eiger-mc-mr0", - "hostname": "eiger.cscs.ch", - "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", - "transport": "ssh", - "scheduler": "slurm", - "work_dir": "/scratch/e1000/{username}/aiida/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 128, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" - }, - "dos-6.8-multicore": { - "label": "dos-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.dos", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "projwfc-6.8-multicore": { - "label": "projwfc-6.8", - "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.8-multicore": { - "label": "pw-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - } - }, - "multicore-mr0-debug": { - "computer-setup": { - "label": "eiger-mc-mr0-debug", - "hostname": "eiger.cscs.ch", - "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", - "transport": "ssh", - "scheduler": "slurm", - "work_dir": "/scratch/e1000/{username}/aiida/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 128, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=debug\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n#SBATCH --time=00:30:00\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" - }, - "dos-6.8-multicore": { - "label": "dos-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.dos", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - }, - "projwfc-6.8-multicore": { - "label": "projwfc-6.8", - "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.8-multicore": { - "label": "pw-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.pw", + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.stm", "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - } - }, - "default": "multicore-mr0" - }, - "imxgesrv1.epfl.ch": { - "imxgesrv1": { - "computer-setup": { - "label": "imxgesrv1", - "hostname": "imxgesrv1.epfl.ch", - "description": "imxgesrv EPFL computer", - "transport": "ssh", - "scheduler": "slurm", - "work_dir": "/exports/commonscratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 32, - "prepend_text": "#SBATCH --cpus-per-task=2\n\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60 - }, - "ph-6.7": { - "label": "ph-6.7", - "description": "QuantumESPRESSO 6.7.0", - "input_plugin": "quantumespresso.ph", + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "input_plugin": "nanotech_empa.hrstm", "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/ph.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "QuantumESPRESSO 6.7.0 projwfc.x code", - "input_plugin": "quantumespresso.projwfc", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/projwfc.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", "append_text": " " }, - "dos-6.7": { - "label": "dos-6.7", - "description": "QuantumESPRESSO 6.7.0 dos.x code", - "input_plugin": "quantumespresso.dos", - "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/dos.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.7": { - "label": "pw-6.7", - "description": "QuantumESPRESSO 6.7.0", - "input_plugin": "quantumespresso.pw", + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/pw.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", "append_text": " " } }, - "default": "imxgesrv1" + "default": "hybrid" } } \ No newline at end of file diff --git a/database_v2.json b/database_v2.json index 84fa16e..1b63c99 100644 --- a/database_v2.json +++ b/database_v2.json @@ -1,117 +1,10 @@ { - "fidis.epfl.ch": { - "fidis-serial": { - "computer-setup": { - "label": "fidis-serial", - "hostname": "fidis.epfl.ch", - "description": "Fidis EPFL computer using serial partition", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 1, - "prepend_text": "#SBATCH --partition=serial", - "append_text": " " - }, - "computer-configure": { - "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" - }, - "zeopp-46ce745": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "input_plugin": "zeopp.network", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "ddec-09_26_2017": { - "label": "ddec-09_26_2017", - "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", - "input_plugin": "ddec", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "raspa-4467e14": { - "label": "raspa-4467e14", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "input_plugin": "raspa", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", - "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", - "append_text": " " - }, - "cp2k-7.1": { - "label": "cp2k-7.1", - "description": "CP2K 7.1 compiled by SCITAS", - "input_plugin": "cp2k", - "on_computer": true, - "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", - "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", - "append_text": " " - } - }, - "fidis": { - "computer-setup": { - "label": "fidis", - "hostname": "fidis.epfl.ch", - "description": "fidis EPFL computer", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 28, - "prepend_text": " ", - "append_text": " " - }, - "computer-configure": { - "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" - }, - "zeopp-46ce745": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "input_plugin": "zeopp.network", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "ddec-09_26_2017": { - "label": "ddec-09_26_2017", - "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", - "input_plugin": "ddec", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "raspa-4467e14": { - "label": "raspa-4467e14", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "input_plugin": "raspa", - "on_computer": true, - "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", - "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", - "append_text": " " - }, - "cp2k-7.1": { - "label": "cp2k-7.1", - "description": "CP2K 7.1 compiled by SCITAS", - "input_plugin": "cp2k", - "on_computer": true, - "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", - "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", - "append_text": " " - } - }, - "default": "fidis" - }, "tigu.empa.ch": { "tigu": { + "computer-configure": { + "safe_interval": 30.0, + "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + }, "computer-setup": { "label": "tigu", "hostname": "10.128.1.11", @@ -125,9 +18,14 @@ "mpirun_command": "srun", "prepend_text": "export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 30.0, - "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "Quantum ESPRESSO projwfc.x", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", + "append_text": " " }, "gaussian-16": { "label": "gaussian-16", @@ -138,13 +36,13 @@ "prepend_text": " ", "append_text": " " }, - "cubegen": { - "label": "cubegen", - "description": "Cubegen utility from Gaussian 16 package.", - "input_plugin": "gaussian.cubegen", + "pp-6.7": { + "label": "pp-6.7", + "description": "Quantum ESPRESSO pp.x", + "input_plugin": "quantumespresso.pp", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/cubegen", - "prepend_text": " ", + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " }, "cp2k-8.1": { @@ -156,33 +54,15 @@ "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load CP2K/8.1-foss-2020b\nexport CP2K_DATA_DIR=\"/home/eimk/.local/easybuild/software/CP2K/8.1-foss-2020b/data\"\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "Quantum ESPRESSO projwfc.x", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, - "formchk": { - "label": "formchk", - "description": "", - "input_plugin": "gaussian.formchk", + "cubegen": { + "label": "cubegen", + "description": "Cubegen utility from Gaussian 16 package.", + "input_plugin": "gaussian.cubegen", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/formchk", + "remote_abs_path": "/opt/g16_avx2/cubegen", "prepend_text": " ", "append_text": " " }, - "pp-6.7": { - "label": "pp-6.7", - "description": "Quantum ESPRESSO pp.x", - "input_plugin": "quantumespresso.pp", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, "pw-6.7": { "label": "pw-6.7", "description": "Quantum ESPRESSO pw.x", @@ -191,9 +71,22 @@ "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pw.x", "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " + }, + "formchk": { + "label": "formchk", + "description": "", + "input_plugin": "gaussian.formchk", + "on_computer": true, + "remote_abs_path": "/opt/g16_avx2/formchk", + "prepend_text": " ", + "append_text": " " } }, "tigu-mpirun": { + "computer-configure": { + "safe_interval": 30.0, + "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + }, "computer-setup": { "label": "tigu-mpirun", "hostname": "10.128.1.11", @@ -207,9 +100,14 @@ "mpirun_command": "mpirun -np {tot_num_mpiprocs}", "prepend_text": "export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 30.0, - "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "Quantum ESPRESSO projwfc.x", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", + "append_text": " " }, "gaussian-16": { "label": "gaussian-16", @@ -220,13 +118,13 @@ "prepend_text": " ", "append_text": " " }, - "cubegen": { - "label": "cubegen", - "description": "Cubegen utility from Gaussian 16 package.", - "input_plugin": "gaussian.cubegen", + "pp-6.7": { + "label": "pp-6.7", + "description": "Quantum ESPRESSO pp.x", + "input_plugin": "quantumespresso.pp", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/cubegen", - "prepend_text": " ", + "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " }, "cp2k-8.1": { @@ -238,33 +136,15 @@ "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load CP2K/8.1-foss-2020b\nexport CP2K_DATA_DIR=\"/home/eimk/.local/easybuild/software/CP2K/8.1-foss-2020b/data\"\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "Quantum ESPRESSO projwfc.x", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, - "formchk": { - "label": "formchk", - "description": "", - "input_plugin": "gaussian.formchk", + "cubegen": { + "label": "cubegen", + "description": "Cubegen utility from Gaussian 16 package.", + "input_plugin": "gaussian.cubegen", "on_computer": true, - "remote_abs_path": "/opt/g16_avx2/formchk", + "remote_abs_path": "/opt/g16_avx2/cubegen", "prepend_text": " ", "append_text": " " }, - "pp-6.7": { - "label": "pp-6.7", - "description": "Quantum ESPRESSO pp.x", - "input_plugin": "quantumespresso.pp", - "on_computer": true, - "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, "pw-6.7": { "label": "pw-6.7", "description": "Quantum ESPRESSO pw.x", @@ -273,64 +153,37 @@ "remote_abs_path": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pw.x", "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " + }, + "formchk": { + "label": "formchk", + "description": "", + "input_plugin": "gaussian.formchk", + "on_computer": true, + "remote_abs_path": "/opt/g16_avx2/formchk", + "prepend_text": " ", + "append_text": " " } }, "default": "tigu" }, - "lsmosrv4": { - "ch315": { + "merlin.psi.ch": { + "gpu": { + "computer-configure": { + "safe_interval": 60 + }, "computer-setup": { - "label": "ch315", - "hostname": "lsmosrv4.epfl.ch", - "description": "Local server ch315 at LSMO", + "label": "merlin6", + "hostname": "merlin-l-01.psi.ch", + "description": "Merlin6 HPC at PSI", "transport": "core.ssh", "scheduler": "core.slurm", - "work_dir": "/home/{username}/aiida_run/", + "work_dir": "/shared-scratch/{username}/aiida_run/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 1, - "prepend_text": " ", + "mpiprocs_per_machine": 20, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=gmerlin6\n#SBATCH --partition=gpu\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", "append_text": " " }, - "raspa-CH315": { - "label": "raspa-CH315", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "input_plugin": "raspa", - "on_computer": true, - "remote_abs_path": "/usr/local/bin/lsmo-codes/simulate_4467e14_ubu18", - "prepend_text": "export DYLD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\nexport LD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\n", - "append_text": " " - }, - "zeopp-CH315": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "input_plugin": "zeopp.network", - "on_computer": true, - "remote_abs_path": "/usr/local/bin/lsmo-codes/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - } - }, - "default": "ch315" - }, - "merlin.psi.ch": { - "gpu": { - "computer-setup": { - "label": "merlin6", - "hostname": "merlin-l-01.psi.ch", - "description": "Merlin6 HPC at PSI", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/shared-scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 20, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=gmerlin6\n#SBATCH --partition=gpu\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60 - }, "pw-7.0-cpu": { "label": "pw-7.0", "description": "PW compiled for CPU", @@ -340,15 +193,6 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "projwfc-7.0-cpu": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for CPU", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", - "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", - "append_text": " " - }, "pp-7.0-cpu": { "label": "pp-7.0", "description": "PP compiled for CPU", @@ -358,12 +202,12 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "dos-7.0-cpu": { - "label": "dos-7.0", - "description": "QE dos.x compiled for CPU", - "input_plugin": "quantumespresso.dos", + "projwfc-7.0-cpu": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for CPU", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, @@ -375,9 +219,21 @@ "remote_abs_path": "/opt/psi/MPI/qe/7.0/pgi-mpi/21.5/pgi/21.5/bin/pw.x", "prepend_text": "module use unstable;\nmodule load pgi/21.5 pgi-mpi/21.5\nmodule load qe/7.0\n", "append_text": " " + }, + "dos-7.0-cpu": { + "label": "dos-7.0", + "description": "QE dos.x compiled for CPU", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", + "append_text": " " } }, "cpu": { + "computer-configure": { + "safe_interval": 60 + }, "computer-setup": { "label": "merlin6", "hostname": "merlin-l-01.psi.ch", @@ -391,9 +247,6 @@ "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=merlin6\n#SBATCH --partition=general\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60 - }, "pw-7.0-cpu": { "label": "pw-7.0", "description": "PW compiled for CPU", @@ -403,15 +256,6 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "projwfc-7.0-cpu": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for CPU", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", - "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", - "append_text": " " - }, "pp-7.0-cpu": { "label": "pp-7.0", "description": "PP compiled for CPU", @@ -421,12 +265,12 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "dos-7.0-cpu": { - "label": "dos-7.0", - "description": "QE dos.x compiled for CPU", - "input_plugin": "quantumespresso.dos", + "projwfc-7.0-cpu": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for CPU", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, @@ -438,236 +282,368 @@ "remote_abs_path": "/opt/psi/MPI/qe/7.0/pgi-mpi/21.5/pgi/21.5/bin/pw.x", "prepend_text": "module use unstable;\nmodule load pgi/21.5 pgi-mpi/21.5\nmodule load qe/7.0\n", "append_text": " " + }, + "dos-7.0-cpu": { + "label": "dos-7.0", + "description": "QE dos.x compiled for CPU", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", + "append_text": " " } }, "default": "cpu" }, - "daint.cscs.ch": { - "hybrid-s1141": { + "eiger.cscs.ch": { + "multicore-mr0-debug": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" + }, "computer-setup": { - "label": "daint-hybrid-s1141", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141", + "label": "eiger-mc-mr0-debug", + "hostname": "eiger.cscs.ch", + "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", "transport": "core.ssh", "scheduler": "core.slurm", - "shebang": "#!/bin/bash -l", - "mpiprocs_per_machine": 12, - "num_cores_per_mpiproc": 1, - "queue_name": "normal", - "work_dir": "/scratch/snx3000/{username}/aiida/", + "work_dir": "/scratch/e1000/{username}/aiida/", + "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=s1141\n#SBATCH --constraint=gpu\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nsource $MODULESHOME/init/bash\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n" - }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" - }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.overlap", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "mpiprocs_per_machine": 128, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=debug\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n#SBATCH --time=00:30:00\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", "append_text": " " }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "input_plugin": "nanotech_empa.hrstm", + "dos-6.8-multicore": { + "label": "dos-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.dos", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", - "input_plugin": "cp2k", + "projwfc-6.8-multicore": { + "label": "projwfc-6.8", + "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "input_plugin": "cp2k", + "pw-6.8-multicore": { + "label": "pw-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " + } + }, + "multicore-mr0": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "computer-setup": { + "label": "eiger-mc-mr0", + "hostname": "eiger.cscs.ch", + "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/e1000/{username}/aiida/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 128, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", "append_text": " " }, - "dos-7.0-multicore": { - "label": "dos-7.0", - "description": "QE dos.x compiled for daint-mc", + "dos-6.8-multicore": { + "label": "dos-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", "input_plugin": "quantumespresso.dos", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.stm", + "projwfc-6.8-multicore": { + "label": "projwfc-6.8", + "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "pp-7.0-multicore": { - "label": "pp-7.0", - "description": "PP compiled for daint-mc", - "input_plugin": "quantumespresso.pp", + "pw-6.8-multicore": { + "label": "pw-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " + } + }, + "default": "multicore-mr0" + }, + "paratera": { + "tianhe-2": { + "computer-configure": { + "port": 2200, + "allow_agent": false, + "safe_interval": 60.0, + "use_login_shell": true }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "computer-setup": { + "label": "paratera-th2", + "description": "TianHe-2 supercomputer provided by paratera", + "hostname": "119.90.38.52", + "transport": "core.ssh", + "scheduler": "core.slurm", + "shebang": "#!/usr/bin/env bash", + "work_dir": "/PARA/{username}/aiida", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 24, + "prepend_text": "", + "append_text": "" + }, + "pw-6.5": { + "label": "pw-6.5", + "description": "Quantum ESPRESSO v6.5", + "input_plugin": "quantumespresso.pw", + "on_computer": true, + "remote_abs_path": "/WORK/app/Quantum_Espresso/6.5-MPI/bin/pw.x", + "prepend_text": "ulimit -s unlimited\nsource /PARA/app/scripts/cn-module.sh\nmodule load Quantum_Espresso/6.5-icc-15.0.1\n", + "append_text": " " + } + }, + "default": "tianhe-2" + }, + "lsmosrv6": { + "ch315": { + "computer-setup": { + "label": "ch315", + "hostname": "lsmosrv6.epfl.ch", + "description": "Local server ch315 at LSMO", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/home/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 1, + "prepend_text": " ", "append_text": " " }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", + "zeopp-CH315": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "input_plugin": "zeopp.network", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", + "remote_abs_path": "/usr/local/bin/lsmo-codes/network_46ce745_ubu18", + "prepend_text": " ", "append_text": " " }, - "projwfc-7.0-multicore": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for daint-mc", + "raspa-CH315": { + "label": "raspa-CH315", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "input_plugin": "raspa", + "on_computer": true, + "remote_abs_path": "/usr/local/bin/lsmo-codes/simulate_4467e14_ubu18", + "prepend_text": "export DYLD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\nexport LD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\n", + "append_text": " " + } + }, + "default": "ch315" + }, + "imxgesrv1.epfl.ch": { + "imxgesrv1": { + "computer-configure": { + "safe_interval": 60 + }, + "computer-setup": { + "label": "imxgesrv1", + "hostname": "imxgesrv1.epfl.ch", + "description": "imxgesrv EPFL computer", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/exports/commonscratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 32, + "prepend_text": "#SBATCH --cpus-per-task=2\n\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}\n", + "append_text": " " + }, + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "QuantumESPRESSO 6.7.0 projwfc.x code", "input_plugin": "quantumespresso.projwfc", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/projwfc.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " }, - "projwfc-7.2-hybrid": { - "label": "projwfc-7.2", - "description": "PROJWFC compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "dos-6.7": { + "label": "dos-6.7", + "description": "QuantumESPRESSO 6.7.0 dos.x code", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/dos.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "input_plugin": "quantumespresso.pw", + "ph-6.7": { + "label": "ph-6.7", + "description": "QuantumESPRESSO 6.7.0", + "input_plugin": "quantumespresso.ph", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/ph.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", + "pw-6.7": { + "label": "pw-6.7", + "description": "QuantumESPRESSO 6.7.0", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/pw.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", "append_text": " " } }, - "multicore": { + "default": "imxgesrv1" + }, + "fidis.epfl.ch": { + "fidis": { + "computer-configure": { + "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" + }, "computer-setup": { - "label": "daint-mc", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "label": "fidis", + "hostname": "fidis.epfl.ch", + "description": "fidis EPFL computer", "transport": "core.ssh", "scheduler": "core.slurm", - "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "work_dir": "/scratch/{username}/aiida_run/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 36, - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", + "mpiprocs_per_machine": 28, + "prepend_text": " ", "append_text": " " }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + "cp2k-7.1": { + "label": "cp2k-7.1", + "description": "CP2K 7.1 compiled by SCITAS", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", + "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", + "append_text": " " }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.overlap", + "raspa-4467e14": { + "label": "raspa-4467e14", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "input_plugin": "raspa", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", + "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", "append_text": " " }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "input_plugin": "nanotech_empa.hrstm", + "ddec-09_26_2017": { + "label": "ddec-09_26_2017", + "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", + "input_plugin": "ddec", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", + "prepend_text": " ", "append_text": " " }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "zeopp-46ce745": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "input_plugin": "zeopp.network", + "on_computer": true, + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", + "prepend_text": " ", "append_text": " " + } + }, + "fidis-serial": { + "computer-configure": { + "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", + "computer-setup": { + "label": "fidis-serial", + "hostname": "fidis.epfl.ch", + "description": "Fidis EPFL computer using serial partition", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 1, + "prepend_text": "#SBATCH --partition=serial", + "append_text": " " + }, + "cp2k-7.1": { + "label": "cp2k-7.1", + "description": "CP2K 7.1 compiled by SCITAS", "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "remote_abs_path": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", + "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", "append_text": " " }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "input_plugin": "cp2k", + "raspa-4467e14": { + "label": "raspa-4467e14", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "input_plugin": "raspa", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", + "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", "append_text": " " }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "ddec-09_26_2017": { + "label": "ddec-09_26_2017", + "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", + "input_plugin": "ddec", + "on_computer": true, + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", + "prepend_text": " ", + "append_text": " " + }, + "zeopp-46ce745": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "input_plugin": "zeopp.network", + "on_computer": true, + "remote_abs_path": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", + "prepend_text": " ", + "append_text": " " + } + }, + "default": "fidis" + }, + "daint.cscs.ch": { + "multicore-em01": { + "computer-configure": { + "safe_interval": 60, + "proxy_jump": "{username}@ela.cscs.ch" + }, + "computer-setup": { + "label": "daint-mc-em01", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account.", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 36, + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=em01\n#SBATCH --constraint=mc\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", "append_text": " " }, "dos-7.0-multicore": { @@ -679,15 +655,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.stm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, "pp-7.0-multicore": { "label": "pp-7.0", "description": "PP compiled for daint-mc", @@ -697,15 +664,33 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "projwfc-7.0-multicore": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for daint-mc", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.2-hybrid": { + "label": "projwfc-7.2", + "description": "PROJWFC compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.overlap", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, "ppafm": { "label": "ppafm", "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", @@ -715,20 +700,29 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, - "projwfc-7.0-multicore": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for daint-mc", - "input_plugin": "quantumespresso.projwfc", + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "projwfc-7.2-hybrid": { - "label": "projwfc-7.2", - "description": "PROJWFC compiled for daint-gpu", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -742,6 +736,24 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.stm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "input_plugin": "nanotech_empa.hrstm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, "2ppafm": { "label": "2ppafm", "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", @@ -750,13 +762,35 @@ "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "append_text": " " } }, - "hybrid": { + "hybrid-s1141": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + }, "computer-setup": { - "label": "daint-hybrid", + "label": "daint-hybrid-s1141", "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141", "transport": "core.ssh", "scheduler": "core.slurm", "shebang": "#!/bin/bash -l", @@ -765,18 +799,104 @@ "queue_name": "normal", "work_dir": "/scratch/snx3000/{username}/aiida/", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --constraint=gpu\n#SBATCH --hint=nomultithread\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###\n" + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=s1141\n#SBATCH --constraint=gpu\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nsource $MODULESHOME/init/bash\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + "dos-7.0-multicore": { + "label": "dos-7.0", + "description": "QE dos.x compiled for daint-mc", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pp-7.0-multicore": { + "label": "pp-7.0", + "description": "PP compiled for daint-mc", + "input_plugin": "quantumespresso.pp", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.0-multicore": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for daint-mc", + "input_plugin": "quantumespresso.projwfc", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.2-hybrid": { + "label": "projwfc-7.2", + "description": "PROJWFC compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.overlap", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", + "append_text": " " + }, + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", + "append_text": " " + }, + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", + "input_plugin": "quantumespresso.pw", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.overlap", + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.stm", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, @@ -789,11 +909,20 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -806,24 +935,26 @@ "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", "prepend_text": "module load daint-gpu\nmodule load CP2K\n", "append_text": " " + } + }, + "hybrid": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "input_plugin": "cp2k", - "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", - "append_text": " " - }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " + "computer-setup": { + "label": "daint-hybrid", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off", + "transport": "core.ssh", + "scheduler": "core.slurm", + "shebang": "#!/bin/bash -l", + "mpiprocs_per_machine": 12, + "num_cores_per_mpiproc": 1, + "queue_name": "normal", + "work_dir": "/scratch/snx3000/{username}/aiida/", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --constraint=gpu\n#SBATCH --hint=nomultithread\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###\n" }, "dos-7.0-multicore": { "label": "dos-7.0", @@ -834,15 +965,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "input_plugin": "nanotech_empa.stm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, "pp-7.0-multicore": { "label": "pp-7.0", "description": "PP compiled for daint-mc", @@ -852,24 +974,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", - "append_text": " " - }, "projwfc-7.0-multicore": { "label": "projwfc-7.0", "description": "PROJWFC compiled for daint-mc", @@ -888,43 +992,6 @@ "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "input_plugin": "quantumespresso.pw", - "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", - "append_text": " " - } - }, - "multicore-em01": { - "computer-setup": { - "label": "daint-mc-em01", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account.", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/snx3000/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 36, - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=em01\n#SBATCH --constraint=mc\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60, - "proxy_jump": "{username}@ela.cscs.ch" - }, "overlap": { "label": "overlap", "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", @@ -934,31 +1001,13 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "input_plugin": "nanotech_empa.hrstm", - "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", - "input_plugin": "cp2k", + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, "cp2k-9.1-multicore": { @@ -970,21 +1019,30 @@ "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "dos-7.0-multicore": { - "label": "dos-7.0", - "description": "QE dos.x compiled for daint-mc", - "input_plugin": "quantumespresso.dos", + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", + "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, @@ -997,31 +1055,77 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "pp-7.0-multicore": { - "label": "pp-7.0", - "description": "PP compiled for daint-mc", - "input_plugin": "quantumespresso.pp", + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "input_plugin": "nanotech_empa.hrstm", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", + "on_computer": true, + "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "input_plugin": "nanotech_empa.afm", + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "input_plugin": "cp2k", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "append_text": " " + } + }, + "multicore": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + }, + "computer-setup": { + "label": "daint-mc", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 36, + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", + "append_text": " " + }, + "dos-7.0-multicore": { + "label": "dos-7.0", + "description": "QE dos.x compiled for daint-mc", + "input_plugin": "quantumespresso.dos", + "on_computer": true, + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pp-7.0-multicore": { + "label": "pp-7.0", + "description": "PP compiled for daint-mc", + "input_plugin": "quantumespresso.pp", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, "projwfc-7.0-multicore": { @@ -1042,210 +1146,106 @@ "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "input_plugin": "quantumespresso.pw", + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.overlap", "on_computer": true, - "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", "input_plugin": "nanotech_empa.afm", "on_computer": true, - "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "remote_abs_path": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " - } - }, - "default": "hybrid" - }, - "paratera": { - "tianhe-2": { - "computer-setup": { - "label": "paratera-th2", - "description": "TianHe-2 supercomputer provided by paratera", - "hostname": "119.90.38.52", - "transport": "core.ssh", - "scheduler": "core.slurm", - "shebang": "#!/usr/bin/env bash", - "work_dir": "/PARA/{username}/aiida", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 24, - "prepend_text": "", - "append_text": "" }, - "computer-configure": { - "port": 2200, - "allow_agent": false, - "safe_interval": 60.0, - "use_login_shell": true - }, - "pw-6.5": { - "label": "pw-6.5", - "description": "Quantum ESPRESSO v6.5", - "input_plugin": "quantumespresso.pw", + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/WORK/app/Quantum_Espresso/6.5-MPI/bin/pw.x", - "prepend_text": "ulimit -s unlimited\nsource /PARA/app/scripts/cn-module.sh\nmodule load Quantum_Espresso/6.5-icc-15.0.1\n", - "append_text": " " - } - }, - "default": "tianhe-2" - }, - "eiger.cscs.ch": { - "multicore-mr0": { - "computer-setup": { - "label": "eiger-mc-mr0", - "hostname": "eiger.cscs.ch", - "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/e1000/{username}/aiida/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 128, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" - }, - "dos-6.8-multicore": { - "label": "dos-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.dos", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "projwfc-6.8-multicore": { - "label": "projwfc-6.8", - "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.8-multicore": { - "label": "pw-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", "input_plugin": "quantumespresso.pw", "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - } - }, - "multicore-mr0-debug": { - "computer-setup": { - "label": "eiger-mc-mr0-debug", - "hostname": "eiger.cscs.ch", - "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/e1000/{username}/aiida/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 128, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=debug\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n#SBATCH --time=00:30:00\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" - }, - "dos-6.8-multicore": { - "label": "dos-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.dos", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - }, - "projwfc-6.8-multicore": { - "label": "projwfc-6.8", - "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.projwfc", - "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.8-multicore": { - "label": "pw-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "input_plugin": "quantumespresso.pw", + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "input_plugin": "nanotech_empa.stm", "on_computer": true, - "remote_abs_path": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - } - }, - "default": "multicore-mr0" - }, - "imxgesrv1.epfl.ch": { - "imxgesrv1": { - "computer-setup": { - "label": "imxgesrv1", - "hostname": "imxgesrv1.epfl.ch", - "description": "imxgesrv EPFL computer", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/exports/commonscratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 32, - "prepend_text": "#SBATCH --cpus-per-task=2\n\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60 - }, - "ph-6.7": { - "label": "ph-6.7", - "description": "QuantumESPRESSO 6.7.0", - "input_plugin": "quantumespresso.ph", + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "input_plugin": "nanotech_empa.hrstm", "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/ph.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "remote_abs_path": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "QuantumESPRESSO 6.7.0 projwfc.x code", - "input_plugin": "quantumespresso.projwfc", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "input_plugin": "nanotech_empa.afm", "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/projwfc.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "remote_abs_path": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", "append_text": " " }, - "dos-6.7": { - "label": "dos-6.7", - "description": "QuantumESPRESSO 6.7.0 dos.x code", - "input_plugin": "quantumespresso.dos", - "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/dos.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.7": { - "label": "pw-6.7", - "description": "QuantumESPRESSO 6.7.0", - "input_plugin": "quantumespresso.pw", + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "input_plugin": "cp2k", "on_computer": true, - "remote_abs_path": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/pw.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "remote_abs_path": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", "append_text": " " } }, - "default": "imxgesrv1" + "default": "hybrid" } } \ No newline at end of file diff --git a/database_v2_1.json b/database_v2_1.json index cdf73c0..c7518d3 100644 --- a/database_v2_1.json +++ b/database_v2_1.json @@ -1,109 +1,10 @@ { - "fidis.epfl.ch": { - "fidis-serial": { - "computer-setup": { - "label": "fidis-serial", - "hostname": "fidis.epfl.ch", - "description": "Fidis EPFL computer using serial partition", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 1, - "prepend_text": "#SBATCH --partition=serial", - "append_text": " " - }, - "computer-configure": { - "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" - }, - "zeopp-46ce745": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "default_calc_job_plugin": "zeopp.network", - "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "ddec-09_26_2017": { - "label": "ddec-09_26_2017", - "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", - "default_calc_job_plugin": "ddec", - "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "raspa-4467e14": { - "label": "raspa-4467e14", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "default_calc_job_plugin": "raspa", - "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", - "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", - "append_text": " " - }, - "cp2k-7.1": { - "label": "cp2k-7.1", - "description": "CP2K 7.1 compiled by SCITAS", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", - "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", - "append_text": " " - } - }, - "fidis": { - "computer-setup": { - "label": "fidis", - "hostname": "fidis.epfl.ch", - "description": "fidis EPFL computer", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 28, - "prepend_text": " ", - "append_text": " " - }, - "computer-configure": { - "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" - }, - "zeopp-46ce745": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "default_calc_job_plugin": "zeopp.network", - "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "ddec-09_26_2017": { - "label": "ddec-09_26_2017", - "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", - "default_calc_job_plugin": "ddec", - "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", - "prepend_text": " ", - "append_text": " " - }, - "raspa-4467e14": { - "label": "raspa-4467e14", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "default_calc_job_plugin": "raspa", - "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", - "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", - "append_text": " " - }, - "cp2k-7.1": { - "label": "cp2k-7.1", - "description": "CP2K 7.1 compiled by SCITAS", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", - "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", - "append_text": " " - } - }, - "default": "fidis" - }, "tigu.empa.ch": { "tigu": { + "computer-configure": { + "safe_interval": 30.0, + "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + }, "computer-setup": { "label": "tigu", "hostname": "10.128.1.11", @@ -117,9 +18,13 @@ "mpirun_command": "srun", "prepend_text": "export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 30.0, - "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "Quantum ESPRESSO projwfc.x", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", + "append_text": " " }, "gaussian-16": { "label": "gaussian-16", @@ -129,12 +34,12 @@ "prepend_text": " ", "append_text": " " }, - "cubegen": { - "label": "cubegen", - "description": "Cubegen utility from Gaussian 16 package.", - "default_calc_job_plugin": "gaussian.cubegen", - "filepath_executable": "/opt/g16_avx2/cubegen", - "prepend_text": " ", + "pp-6.7": { + "label": "pp-6.7", + "description": "Quantum ESPRESSO pp.x", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " }, "cp2k-8.1": { @@ -145,30 +50,14 @@ "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load CP2K/8.1-foss-2020b\nexport CP2K_DATA_DIR=\"/home/eimk/.local/easybuild/software/CP2K/8.1-foss-2020b/data\"\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "Quantum ESPRESSO projwfc.x", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, - "formchk": { - "label": "formchk", - "description": "", - "default_calc_job_plugin": "gaussian.formchk", - "filepath_executable": "/opt/g16_avx2/formchk", + "cubegen": { + "label": "cubegen", + "description": "Cubegen utility from Gaussian 16 package.", + "default_calc_job_plugin": "gaussian.cubegen", + "filepath_executable": "/opt/g16_avx2/cubegen", "prepend_text": " ", "append_text": " " }, - "pp-6.7": { - "label": "pp-6.7", - "description": "Quantum ESPRESSO pp.x", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, "pw-6.7": { "label": "pw-6.7", "description": "Quantum ESPRESSO pw.x", @@ -176,9 +65,21 @@ "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pw.x", "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " + }, + "formchk": { + "label": "formchk", + "description": "", + "default_calc_job_plugin": "gaussian.formchk", + "filepath_executable": "/opt/g16_avx2/formchk", + "prepend_text": " ", + "append_text": " " } }, "tigu-mpirun": { + "computer-configure": { + "safe_interval": 30.0, + "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + }, "computer-setup": { "label": "tigu-mpirun", "hostname": "10.128.1.11", @@ -192,9 +93,13 @@ "mpirun_command": "mpirun -np {tot_num_mpiprocs}", "prepend_text": "export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nulimit -s unlimited\n" }, - "computer-configure": { - "safe_interval": 30.0, - "proxy_jump": "{username}@ela.cscs.ch,{username}@jump1.empa.ch" + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "Quantum ESPRESSO projwfc.x", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", + "append_text": " " }, "gaussian-16": { "label": "gaussian-16", @@ -204,12 +109,12 @@ "prepend_text": " ", "append_text": " " }, - "cubegen": { - "label": "cubegen", - "description": "Cubegen utility from Gaussian 16 package.", - "default_calc_job_plugin": "gaussian.cubegen", - "filepath_executable": "/opt/g16_avx2/cubegen", - "prepend_text": " ", + "pp-6.7": { + "label": "pp-6.7", + "description": "Quantum ESPRESSO pp.x", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", + "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " }, "cp2k-8.1": { @@ -220,30 +125,14 @@ "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load CP2K/8.1-foss-2020b\nexport CP2K_DATA_DIR=\"/home/eimk/.local/easybuild/software/CP2K/8.1-foss-2020b/data\"\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "Quantum ESPRESSO projwfc.x", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/projwfc.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, - "formchk": { - "label": "formchk", - "description": "", - "default_calc_job_plugin": "gaussian.formchk", - "filepath_executable": "/opt/g16_avx2/formchk", + "cubegen": { + "label": "cubegen", + "description": "Cubegen utility from Gaussian 16 package.", + "default_calc_job_plugin": "gaussian.cubegen", + "filepath_executable": "/opt/g16_avx2/cubegen", "prepend_text": " ", "append_text": " " }, - "pp-6.7": { - "label": "pp-6.7", - "description": "Quantum ESPRESSO pp.x", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pp.x", - "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", - "append_text": " " - }, "pw-6.7": { "label": "pw-6.7", "description": "Quantum ESPRESSO pw.x", @@ -251,46 +140,23 @@ "filepath_executable": "/home/eimk/.local/easybuild/software/QuantumESPRESSO/6.7-foss-2020b/bin/pw.x", "prepend_text": "module use /home/eimk/.local/easybuild/modules/all\nmodule load QuantumESPRESSO/6.7-foss-2020b\n", "append_text": " " - } - }, - "default": "tigu" - }, - "lsmosrv4": { - "ch315": { - "computer-setup": { - "label": "ch315", - "hostname": "lsmosrv4.epfl.ch", - "description": "Local server ch315 at LSMO", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/home/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 1, - "prepend_text": " ", - "append_text": " " - }, - "raspa-CH315": { - "label": "raspa-CH315", - "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", - "default_calc_job_plugin": "raspa", - "filepath_executable": "/usr/local/bin/lsmo-codes/simulate_4467e14_ubu18", - "prepend_text": "export DYLD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\nexport LD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\n", - "append_text": " " }, - "zeopp-CH315": { - "label": "zeopp-46ce745", - "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", - "default_calc_job_plugin": "zeopp.network", - "filepath_executable": "/usr/local/bin/lsmo-codes/network_46ce745_ubu18", + "formchk": { + "label": "formchk", + "description": "", + "default_calc_job_plugin": "gaussian.formchk", + "filepath_executable": "/opt/g16_avx2/formchk", "prepend_text": " ", "append_text": " " } }, - "default": "ch315" + "default": "tigu" }, "merlin.psi.ch": { "gpu": { + "computer-configure": { + "safe_interval": 60 + }, "computer-setup": { "label": "merlin6", "hostname": "merlin-l-01.psi.ch", @@ -304,9 +170,6 @@ "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=gmerlin6\n#SBATCH --partition=gpu\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60 - }, "pw-7.0-cpu": { "label": "pw-7.0", "description": "PW compiled for CPU", @@ -315,14 +178,6 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "projwfc-7.0-cpu": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for CPU", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", - "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", - "append_text": " " - }, "pp-7.0-cpu": { "label": "pp-7.0", "description": "PP compiled for CPU", @@ -331,11 +186,11 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "dos-7.0-cpu": { - "label": "dos-7.0", - "description": "QE dos.x compiled for CPU", - "default_calc_job_plugin": "quantumespresso.dos", - "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "projwfc-7.0-cpu": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for CPU", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, @@ -346,9 +201,20 @@ "filepath_executable": "/opt/psi/MPI/qe/7.0/pgi-mpi/21.5/pgi/21.5/bin/pw.x", "prepend_text": "module use unstable;\nmodule load pgi/21.5 pgi-mpi/21.5\nmodule load qe/7.0\n", "append_text": " " + }, + "dos-7.0-cpu": { + "label": "dos-7.0", + "description": "QE dos.x compiled for CPU", + "default_calc_job_plugin": "quantumespresso.dos", + "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", + "append_text": " " } }, "cpu": { + "computer-configure": { + "safe_interval": 60 + }, "computer-setup": { "label": "merlin6", "hostname": "merlin-l-01.psi.ch", @@ -362,9 +228,6 @@ "prepend_text": "### computer prepend_text start ###\n#SBATCH --cluster=merlin6\n#SBATCH --partition=general\n#SBATCH --account=merlin\nulimit -s unlimited\n### computer prepend_text end ###\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60 - }, "pw-7.0-cpu": { "label": "pw-7.0", "description": "PW compiled for CPU", @@ -373,14 +236,6 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "projwfc-7.0-cpu": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for CPU", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", - "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", - "append_text": " " - }, "pp-7.0-cpu": { "label": "pp-7.0", "description": "PP compiled for CPU", @@ -389,11 +244,11 @@ "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, - "dos-7.0-cpu": { - "label": "dos-7.0", - "description": "QE dos.x compiled for CPU", - "default_calc_job_plugin": "quantumespresso.dos", - "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "projwfc-7.0-cpu": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for CPU", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x", "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": " " }, @@ -404,204 +259,395 @@ "filepath_executable": "/opt/psi/MPI/qe/7.0/pgi-mpi/21.5/pgi/21.5/bin/pw.x", "prepend_text": "module use unstable;\nmodule load pgi/21.5 pgi-mpi/21.5\nmodule load qe/7.0\n", "append_text": " " + }, + "dos-7.0-cpu": { + "label": "dos-7.0", + "description": "QE dos.x compiled for CPU", + "default_calc_job_plugin": "quantumespresso.dos", + "filepath_executable": "/opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x", + "prepend_text": "module use unstable;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", + "append_text": " " } }, "default": "cpu" }, - "daint.cscs.ch": { - "hybrid-s1141": { + "eiger.cscs.ch": { + "multicore-mr0-debug": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" + }, "computer-setup": { - "label": "daint-hybrid-s1141", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141", + "label": "eiger-mc-mr0-debug", + "hostname": "eiger.cscs.ch", + "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", "transport": "core.ssh", "scheduler": "core.slurm", - "shebang": "#!/bin/bash -l", - "mpiprocs_per_machine": 12, - "num_cores_per_mpiproc": 1, - "queue_name": "normal", - "work_dir": "/scratch/snx3000/{username}/aiida/", + "work_dir": "/scratch/e1000/{username}/aiida/", + "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=s1141\n#SBATCH --constraint=gpu\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nsource $MODULESHOME/init/bash\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n" - }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" - }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.overlap", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "default_calc_job_plugin": "nanotech_empa.hrstm", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", - "append_text": " " - }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", - "append_text": " " - }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "mpiprocs_per_machine": 128, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=debug\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n#SBATCH --time=00:30:00\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", "append_text": " " }, - "dos-7.0-multicore": { - "label": "dos-7.0", - "description": "QE dos.x compiled for daint-mc", + "dos-6.8-multicore": { + "label": "dos-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", "default_calc_job_plugin": "quantumespresso.dos", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.stm", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, - "pp-7.0-multicore": { - "label": "pp-7.0", - "description": "PP compiled for daint-mc", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "default_calc_job_plugin": "nanotech_empa.afm", - "filepath_executable": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", - "append_text": " " - }, - "projwfc-7.0-multicore": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for daint-mc", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "projwfc-7.2-hybrid": { - "label": "projwfc-7.2", - "description": "PROJWFC compiled for daint-gpu", + "projwfc-6.8-multicore": { + "label": "projwfc-6.8", + "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", + "pw-6.8-multicore": { + "label": "pw-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "default_calc_job_plugin": "nanotech_empa.afm", - "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " } }, - "multicore": { + "multicore-mr0": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" + }, "computer-setup": { - "label": "daint-mc", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "label": "eiger-mc-mr0", + "hostname": "eiger.cscs.ch", + "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", "transport": "core.ssh", "scheduler": "core.slurm", - "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "work_dir": "/scratch/e1000/{username}/aiida/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 36, - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", + "mpiprocs_per_machine": 128, + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + "dos-6.8-multicore": { + "label": "dos-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "default_calc_job_plugin": "quantumespresso.dos", + "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "append_text": " " }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.overlap", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "projwfc-6.8-multicore": { + "label": "projwfc-6.8", + "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " }, - "hrstm": { - "label": "hrstm", - "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", - "default_calc_job_plugin": "nanotech_empa.hrstm", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "pw-6.8-multicore": { + "label": "pw-6.8", + "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", + "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", "append_text": " " + } + }, + "default": "multicore-mr0" + }, + "paratera": { + "tianhe-2": { + "computer-configure": { + "port": 2200, + "allow_agent": false, + "safe_interval": 60.0, + "use_login_shell": true }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", + "computer-setup": { + "label": "paratera-th2", + "description": "TianHe-2 supercomputer provided by paratera", + "hostname": "119.90.38.52", + "transport": "core.ssh", + "scheduler": "core.slurm", + "shebang": "#!/usr/bin/env bash", + "work_dir": "/PARA/{username}/aiida", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 24, + "prepend_text": "", + "append_text": "" + }, + "pw-6.5": { + "label": "pw-6.5", + "description": "Quantum ESPRESSO v6.5", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/WORK/app/Quantum_Espresso/6.5-MPI/bin/pw.x", + "prepend_text": "ulimit -s unlimited\nsource /PARA/app/scripts/cn-module.sh\nmodule load Quantum_Espresso/6.5-icc-15.0.1\n", + "append_text": " " + } + }, + "default": "tianhe-2" + }, + "lsmosrv6": { + "ch315": { + "computer-setup": { + "label": "ch315", + "hostname": "lsmosrv6.epfl.ch", + "description": "Local server ch315 at LSMO", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/home/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 1, + "prepend_text": " ", + "append_text": " " + }, + "zeopp-CH315": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "default_calc_job_plugin": "zeopp.network", + "filepath_executable": "/usr/local/bin/lsmo-codes/network_46ce745_ubu18", + "prepend_text": " ", + "append_text": " " + }, + "raspa-CH315": { + "label": "raspa-CH315", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "default_calc_job_plugin": "raspa", + "filepath_executable": "/usr/local/bin/lsmo-codes/simulate_4467e14_ubu18", + "prepend_text": "export DYLD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\nexport LD_LIBRARY_PATH=/usr/local/bin/lsmo-codes/lib/raspa\n", + "append_text": " " + } + }, + "default": "ch315" + }, + "imxgesrv1.epfl.ch": { + "imxgesrv1": { + "computer-configure": { + "safe_interval": 60 + }, + "computer-setup": { + "label": "imxgesrv1", + "hostname": "imxgesrv1.epfl.ch", + "description": "imxgesrv EPFL computer", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/exports/commonscratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 32, + "prepend_text": "#SBATCH --cpus-per-task=2\n\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}\n", + "append_text": " " + }, + "projwfc-6.7": { + "label": "projwfc-6.7", + "description": "QuantumESPRESSO 6.7.0 projwfc.x code", "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/projwfc.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "append_text": " " + }, + "dos-6.7": { + "label": "dos-6.7", + "description": "QuantumESPRESSO 6.7.0 dos.x code", + "default_calc_job_plugin": "quantumespresso.dos", + "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/dos.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "append_text": " " + }, + "ph-6.7": { + "label": "ph-6.7", + "description": "QuantumESPRESSO 6.7.0", + "default_calc_job_plugin": "quantumespresso.ph", + "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/ph.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "append_text": " " + }, + "pw-6.7": { + "label": "pw-6.7", + "description": "QuantumESPRESSO 6.7.0", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/pw.x", + "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "append_text": " " + } + }, + "default": "imxgesrv1" + }, + "fidis.epfl.ch": { + "fidis": { + "computer-configure": { + "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" + }, + "computer-setup": { + "label": "fidis", + "hostname": "fidis.epfl.ch", + "description": "fidis EPFL computer", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 28, + "prepend_text": " ", + "append_text": " " + }, + "cp2k-7.1": { + "label": "cp2k-7.1", + "description": "CP2K 7.1 compiled by SCITAS", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", + "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", + "append_text": " " + }, + "raspa-4467e14": { + "label": "raspa-4467e14", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "default_calc_job_plugin": "raspa", + "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", + "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", + "append_text": " " + }, + "ddec-09_26_2017": { + "label": "ddec-09_26_2017", + "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", + "default_calc_job_plugin": "ddec", + "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", + "prepend_text": " ", + "append_text": " " + }, + "zeopp-46ce745": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "default_calc_job_plugin": "zeopp.network", + "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", + "prepend_text": " ", + "append_text": " " + } + }, + "fidis-serial": { + "computer-configure": { + "proxy_command": "ssh -q -Y {username}@lsmosrv1.epfl.ch netcat fidis.epfl.ch 22" + }, + "computer-setup": { + "label": "fidis-serial", + "hostname": "fidis.epfl.ch", + "description": "Fidis EPFL computer using serial partition", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 1, + "prepend_text": "#SBATCH --partition=serial", + "append_text": " " + }, + "cp2k-7.1": { + "label": "cp2k-7.1", + "description": "CP2K 7.1 compiled by SCITAS", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/ssoft/spack/arvine/v1/opt/spack/linux-rhel7-broadwell/gcc-8.4.0/cp2k-7.1-jerat2sgqdsk3pkuxbksoxptromkqk4k/bin/cp2k.popt", + "prepend_text": "module load gcc/8.4.0\nmodule load mvapich2/2.3.4\nmodule load cp2k/7.1-mpi\nexport CP2K_DATA_DIR=/work/lsmo/aiida-lsmo-codes/data/cp2k/data\n", + "append_text": " " + }, + "raspa-4467e14": { + "label": "raspa-4467e14", + "description": "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git", + "default_calc_job_plugin": "raspa", + "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/simulate_4467e14_fidis", + "prepend_text": "export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa\nexport DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\nexport LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_fidis\n", + "append_text": " " + }, + "ddec-09_26_2017": { + "label": "ddec-09_26_2017", + "description": "chargemol_09_26_2017 precompiled linux/parallel binary from https://sourceforge.net/projects/ddec/files/", + "default_calc_job_plugin": "ddec", + "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/chargemol_09_26_2017_ubu18", + "prepend_text": " ", + "append_text": " " + }, + "zeopp-46ce745": { + "label": "zeopp-46ce745", + "description": "Zeo++ cloned from https://github.com/mharanczyk/zeoplusplus", + "default_calc_job_plugin": "zeopp.network", + "filepath_executable": "/work/lsmo/aiida-lsmo-codes/bin/network_46ce745_ubu18", + "prepend_text": " ", + "append_text": " " + } + }, + "default": "fidis" + }, + "daint.cscs.ch": { + "multicore-em01": { + "computer-configure": { + "safe_interval": 60, + "proxy_jump": "{username}@ela.cscs.ch" + }, + "computer-setup": { + "label": "daint-mc-em01", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account.", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 36, + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=em01\n#SBATCH --constraint=mc\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", + "append_text": " " + }, + "dos-7.0-multicore": { + "label": "dos-7.0", + "description": "QE dos.x compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.dos", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pp-7.0-multicore": { + "label": "pp-7.0", + "description": "PP compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pp.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.0-multicore": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.2-hybrid": { + "label": "projwfc-7.2", + "description": "PROJWFC compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "cp2k-9.1-hybrid": { - "label": "cp2k-9.1", - "description": "CP2K compiled for daint-gpu", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", - "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.overlap", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "default_calc_job_plugin": "nanotech_empa.afm", + "filepath_executable": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, "cp2k-9.1-multicore": { @@ -612,6 +658,56 @@ "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.stm", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "default_calc_job_plugin": "nanotech_empa.hrstm", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "default_calc_job_plugin": "nanotech_empa.afm", + "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "append_text": " " + }, "pp-7.2-hybrid": { "label": "pp-7.2", "description": "PP compiled for daint-gpu", @@ -621,6 +717,34 @@ "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "append_text": " " + } + }, + "hybrid-s1141": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" + }, + "computer-setup": { + "label": "daint-hybrid-s1141", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141", + "transport": "core.ssh", + "scheduler": "core.slurm", + "shebang": "#!/bin/bash -l", + "mpiprocs_per_machine": 12, + "num_cores_per_mpiproc": 1, + "queue_name": "normal", + "work_dir": "/scratch/snx3000/{username}/aiida/", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=s1141\n#SBATCH --constraint=gpu\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK:-1}\nsource $MODULESHOME/init/bash\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n" + }, "dos-7.0-multicore": { "label": "dos-7.0", "description": "QE dos.x compiled for daint-mc", @@ -629,14 +753,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.stm", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, "pp-7.0-multicore": { "label": "pp-7.0", "description": "PP compiled for daint-mc", @@ -645,15 +761,31 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "projwfc-7.0-multicore": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.2-hybrid": { + "label": "projwfc-7.2", + "description": "PROJWFC compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.overlap", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, "ppafm": { "label": "ppafm", "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", @@ -662,19 +794,28 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, - "projwfc-7.0-multicore": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for daint-mc", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "projwfc-7.2-hybrid": { - "label": "projwfc-7.2", - "description": "PROJWFC compiled for daint-gpu", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -687,39 +828,11 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "default_calc_job_plugin": "nanotech_empa.afm", - "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", - "append_text": " " - } - }, - "hybrid": { - "computer-setup": { - "label": "daint-hybrid", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off", - "transport": "core.ssh", - "scheduler": "core.slurm", - "shebang": "#!/bin/bash -l", - "mpiprocs_per_machine": 12, - "num_cores_per_mpiproc": 1, - "queue_name": "normal", - "work_dir": "/scratch/snx3000/{username}/aiida/", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --constraint=gpu\n#SBATCH --hint=nomultithread\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###\n" - }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" - }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.overlap", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.stm", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, @@ -731,11 +844,19 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "default_calc_job_plugin": "nanotech_empa.afm", + "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -747,23 +868,26 @@ "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", "prepend_text": "module load daint-gpu\nmodule load CP2K\n", "append_text": " " + } + }, + "hybrid": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", - "append_text": " " - }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " + "computer-setup": { + "label": "daint-hybrid", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off", + "transport": "core.ssh", + "scheduler": "core.slurm", + "shebang": "#!/bin/bash -l", + "mpiprocs_per_machine": 12, + "num_cores_per_mpiproc": 1, + "queue_name": "normal", + "work_dir": "/scratch/snx3000/{username}/aiida/", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --constraint=gpu\n#SBATCH --hint=nomultithread\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###\n" }, "dos-7.0-multicore": { "label": "dos-7.0", @@ -773,14 +897,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.stm", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", - "append_text": " " - }, "pp-7.0-multicore": { "label": "pp-7.0", "description": "PP compiled for daint-mc", @@ -789,15 +905,31 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "projwfc-7.0-multicore": { + "label": "projwfc-7.0", + "description": "PROJWFC compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "projwfc-7.2-hybrid": { + "label": "projwfc-7.2", + "description": "PROJWFC compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.projwfc", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.overlap", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " + }, "ppafm": { "label": "ppafm", "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", @@ -806,19 +938,28 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, - "projwfc-7.0-multicore": { - "label": "projwfc-7.0", - "description": "PROJWFC compiled for daint-mc", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/projwfc.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "projwfc-7.2-hybrid": { - "label": "projwfc-7.2", - "description": "PROJWFC compiled for daint-gpu", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/projwfc.x", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", + "append_text": " " + }, + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -831,38 +972,11 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "default_calc_job_plugin": "nanotech_empa.afm", - "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", - "append_text": " " - } - }, - "multicore-em01": { - "computer-setup": { - "label": "daint-mc-em01", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account.", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/snx3000/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 36, - "prepend_text": "#SBATCH --partition=normal\n#SBATCH --account=em01\n#SBATCH --constraint=mc\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60, - "proxy_jump": "{username}@ela.cscs.ch" - }, - "overlap": { - "label": "overlap", - "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.overlap", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.stm", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, @@ -874,11 +988,19 @@ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "dos-7.2-hybrid": { - "label": "dos-7.2", - "description": "DOS compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "default_calc_job_plugin": "nanotech_empa.afm", + "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", + "append_text": " " + }, + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", "computer": "daint-hybrid-s1141", "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " @@ -890,38 +1012,32 @@ "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", "prepend_text": "module load daint-gpu\nmodule load CP2K\n", "append_text": " " + } + }, + "multicore": { + "computer-configure": { + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22" }, - "cp2k-9.1-multicore": { - "label": "cp2k-9.1", - "description": "CP2K 9.1 compiled by CSCS", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", - "prepend_text": "module load daint-mc\nmodule load CP2K\n", - "append_text": " " - }, - "pp-7.2-hybrid": { - "label": "pp-7.2", - "description": "PP compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pp", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "dos-7.0-multicore": { - "label": "dos-7.0", - "description": "QE dos.x compiled for daint-mc", - "default_calc_job_plugin": "quantumespresso.dos", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "computer-setup": { + "label": "daint-mc", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 36, + "prepend_text": "#SBATCH --partition=normal\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited\n", "append_text": " " }, - "stm": { - "label": "stm", - "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", - "default_calc_job_plugin": "nanotech_empa.stm", - "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "dos-7.0-multicore": { + "label": "dos-7.0", + "description": "QE dos.x compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.dos", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/dos.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, "pp-7.0-multicore": { @@ -932,23 +1048,6 @@ "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.2-hybrid": { - "label": "pw-7.2", - "description": "PW compiled for daint-gpu", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", - "computer": "daint-hybrid-s1141", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " " - }, - "ppafm": { - "label": "ppafm", - "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", - "default_calc_job_plugin": "nanotech_empa.afm", - "filepath_executable": "/users/cpi/aiida-soft/run_ppafm.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", - "append_text": " " - }, "projwfc-7.0-multicore": { "label": "projwfc-7.0", "description": "PROJWFC compiled for daint-mc", @@ -966,197 +1065,98 @@ "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-7.0-multicore": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "overlap": { + "label": "overlap", + "description": "Overlap code from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.overlap", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/overlap_from_wfns.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "2ppafm": { - "label": "2ppafm", - "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "ppafm": { + "label": "ppafm", + "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git.", "default_calc_job_plugin": "nanotech_empa.afm", - "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", - "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", - "append_text": " " - } - }, - "default": "hybrid" - }, - "paratera": { - "tianhe-2": { - "computer-setup": { - "label": "paratera-th2", - "description": "TianHe-2 supercomputer provided by paratera", - "hostname": "119.90.38.52", - "transport": "core.ssh", - "scheduler": "core.slurm", - "shebang": "#!/usr/bin/env bash", - "work_dir": "/PARA/{username}/aiida", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 24, - "prepend_text": "", - "append_text": "" - }, - "computer-configure": { - "port": 2200, - "allow_agent": false, - "safe_interval": 60.0, - "use_login_shell": true - }, - "pw-6.5": { - "label": "pw-6.5", - "description": "Quantum ESPRESSO v6.5", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/WORK/app/Quantum_Espresso/6.5-MPI/bin/pw.x", - "prepend_text": "ulimit -s unlimited\nsource /PARA/app/scripts/cn-module.sh\nmodule load Quantum_Espresso/6.5-icc-15.0.1\n", - "append_text": " " - } - }, - "default": "tianhe-2" - }, - "eiger.cscs.ch": { - "multicore-mr0": { - "computer-setup": { - "label": "eiger-mc-mr0", - "hostname": "eiger.cscs.ch", - "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/e1000/{username}/aiida/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 128, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=normal\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", + "filepath_executable": "/users/cpi/aiida-soft/run_ppafm.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-ppafm\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" - }, - "dos-6.8-multicore": { - "label": "dos-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "default_calc_job_plugin": "quantumespresso.dos", - "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "cp2k-9.1-multicore": { + "label": "cp2k-9.1", + "description": "CP2K 9.1 compiled by CSCS", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp", + "prepend_text": "module load daint-mc\nmodule load CP2K\n", "append_text": " " }, - "projwfc-6.8-multicore": { - "label": "projwfc-6.8", - "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", + "dos-7.2-hybrid": { + "label": "dos-7.2", + "description": "DOS compiled for daint-gpu", "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/dos.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.8-multicore": { - "label": "pw-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "pw-7.2-hybrid": { + "label": "pw-7.2", + "description": "PW compiled for daint-gpu", "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - } - }, - "multicore-mr0-debug": { - "computer-setup": { - "label": "eiger-mc-mr0-debug", - "hostname": "eiger.cscs.ch", - "description": "Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/scratch/e1000/{username}/aiida/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 128, - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition=debug\n#SBATCH --account=mr0\n#SBATCH --constraint=mc\n#SBATCH --hint=nomultithread\n#SBATCH --time=00:30:00\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores\n### computer prepend_text end ###\n", - "append_text": " " - }, - "computer-configure": { - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22" - }, - "dos-6.8-multicore": { - "label": "dos-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", - "default_calc_job_plugin": "quantumespresso.dos", - "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/dos.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - }, - "projwfc-6.8-multicore": { - "label": "projwfc-6.8", - "description": "Quantum ESPRESSO projwfc.x v6.8 Compiled with CpeIntel v21.08", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/projwfc.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pw.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.8-multicore": { - "label": "pw-6.8", - "description": "Quantum ESPRESSO dos.x v6.8 Compiled with CpeIntel v21.08", + "pw-7.0-multicore": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/eiger/UES/jenkins/1.4.0/software/QuantumESPRESSO/6.8.0-cpeIntel-21.08/bin/pw.x", - "prepend_text": "module load cpeIntel\nmodule load QuantumESPRESSO/6.8.0\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - } - }, - "default": "multicore-mr0" - }, - "imxgesrv1.epfl.ch": { - "imxgesrv1": { - "computer-setup": { - "label": "imxgesrv1", - "hostname": "imxgesrv1.epfl.ch", - "description": "imxgesrv EPFL computer", - "transport": "core.ssh", - "scheduler": "core.slurm", - "work_dir": "/exports/commonscratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", - "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 32, - "prepend_text": "#SBATCH --cpus-per-task=2\n\nexport OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}\n", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "computer-configure": { - "safe_interval": 60 + "stm": { + "label": "stm", + "description": "STM from https://github.com/nanotech-empa/cp2k-spm-tools.git.", + "default_calc_job_plugin": "nanotech_empa.stm", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/stm_sts_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", + "append_text": " " }, - "ph-6.7": { - "label": "ph-6.7", - "description": "QuantumESPRESSO 6.7.0", - "default_calc_job_plugin": "quantumespresso.ph", - "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/ph.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "hrstm": { + "label": "hrstm", + "description": "HRSTM code from https://github.com/nanotech-empa/cp2k-spm-tools.git", + "default_calc_job_plugin": "nanotech_empa.hrstm", + "filepath_executable": "/users/cpi/aiida-soft/cp2k-spm-tools/hrstm_from_wfn.py", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-stm\n", "append_text": " " }, - "projwfc-6.7": { - "label": "projwfc-6.7", - "description": "QuantumESPRESSO 6.7.0 projwfc.x code", - "default_calc_job_plugin": "quantumespresso.projwfc", - "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/projwfc.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "2ppafm": { + "label": "2ppafm", + "description": "2-point PPAFM code https://github.com/Probe-Particle/ppafm.git.", + "default_calc_job_plugin": "nanotech_empa.afm", + "filepath_executable": "/users/cpi/aiida-soft/2pp/run_2pp.sh", + "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-2ppafm\n", "append_text": " " }, - "dos-6.7": { - "label": "dos-6.7", - "description": "QuantumESPRESSO 6.7.0 dos.x code", - "default_calc_job_plugin": "quantumespresso.dos", - "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/dos.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "pp-7.2-hybrid": { + "label": "pp-7.2", + "description": "PP compiled for daint-gpu", + "default_calc_job_plugin": "quantumespresso.pp", + "filepath_executable": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/pp.x", + "computer": "daint-hybrid-s1141", + "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", "append_text": " " }, - "pw-6.7": { - "label": "pw-6.7", - "description": "QuantumESPRESSO 6.7.0", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/home/software/apps/codes/intel/19.1.3.304/quantum-espresso/6.7.0_MPI_MKL/bin/pw.x", - "prepend_text": "module load intel/19.1.3.304\nmodule load intel-mkl/2020.4.304\nmodule load intel-mpi/2019.9.304\nmodule load quantum-espresso/6.7.0-mpi\n", + "cp2k-9.1-hybrid": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", "append_text": " " } }, - "default": "imxgesrv1" + "default": "hybrid" } } \ No newline at end of file