From 395078f3360f2c2fa75d38679e21b642c70fe914 Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Thu, 20 Apr 2023 10:25:02 +0200 Subject: [PATCH 1/7] =?UTF-8?q?=F0=9F=91=8C=20IMPROVE:=20Update=20`eiger-m?= =?UTF-8?q?c`=20setup=20to=20v2.0?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- eiger.cscs.ch/multicore-mr0/computer-configure.yaml | 1 - eiger.cscs.ch/multicore-mr0/computer-setup.yaml | 11 +++++------ 2 files changed, 5 insertions(+), 7 deletions(-) diff --git a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml index be17384..1da6747 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml @@ -1,3 +1,2 @@ ---- safe_interval: 60 proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22 diff --git a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml index ff46e0a..49d3d65 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml @@ -1,17 +1,16 @@ ---- -label: eiger-mc-mr0 +label: eiger hostname: eiger.cscs.ch description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer. -transport: ssh -scheduler: slurm +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 +default_memory_per_machine: 255000000 +use_double_quotes: 'N' prepend_text: | ### computer prepend_text start ### - #SBATCH --partition=normal - #SBATCH --account=mr0 #SBATCH --constraint=mc #SBATCH --hint=nomultithread From 4e07d61d28bd64e0106a79b83e62260779b3aeca Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Thu, 20 Apr 2023 11:18:13 +0200 Subject: [PATCH 2/7] =?UTF-8?q?=E2=9C=A8=20NEW:=20Add=20Eiger=20QE=20codes?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml | 11 +++++++++++ eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml | 11 +++++++++++ .../codes-installed/qe-7.0-projwfc@eiger.yaml | 11 +++++++++++ eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml | 11 +++++++++++ eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml | 11 +++++++++++ 5 files changed, 55 insertions(+) create mode 100644 eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml create mode 100644 eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml create mode 100644 eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml create mode 100644 eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml create mode 100644 eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml new file mode 100644 index 0000000..45841bf --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml @@ -0,0 +1,11 @@ +label: qe-7.0-hp +description: Quantum ESPRESSO hp.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.hp +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/hp.x +prepend_text: |+ + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml new file mode 100644 index 0000000..1cb7993 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml @@ -0,0 +1,11 @@ +label: qe-7.0-ph +description: Quantum ESPRESSO ph.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.ph +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/ph.x +prepend_text: |+ + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml new file mode 100644 index 0000000..be3c423 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml @@ -0,0 +1,11 @@ +label: qe-7.0-projwfc +description: Quantum ESPRESSO projwfc.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.projwfc +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/projwfc.x +prepend_text: |+ + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml new file mode 100644 index 0000000..1e65707 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml @@ -0,0 +1,11 @@ +label: qe-7.0-pw +description: Quantum ESPRESSO pw.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.pw +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/pw.x +prepend_text: |+ + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml new file mode 100644 index 0000000..5035f20 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml @@ -0,0 +1,11 @@ +label: qe-7.0-q2r +description: Quantum ESPRESSO q2r.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.q2r +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/q2r.x +prepend_text: |+ + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' From 20099c92a22852b9dbc281d19a807c3827b80f4b Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 20 Apr 2023 09:48:03 +0000 Subject: [PATCH 3/7] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml | 9 +++++---- eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml | 9 +++++---- eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml | 9 +++++---- eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml | 9 +++++---- eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml | 9 +++++---- eiger.cscs.ch/multicore-mr0/computer-configure.yaml | 1 + eiger.cscs.ch/multicore-mr0/computer-setup.yaml | 3 ++- 7 files changed, 28 insertions(+), 21 deletions(-) diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml index 45841bf..e768909 100644 --- a/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml +++ b/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml @@ -1,11 +1,12 @@ +--- label: qe-7.0-hp description: Quantum ESPRESSO hp.x v7.0 Compiled with CpeIntel v21.12 default_calc_job_plugin: quantumespresso.hp computer: eiger filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/hp.x -prepend_text: |+ - module load cpeIntel - module load QuantumESPRESSO/7.0 +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 - export OMP_NUM_THREADS=1 + export OMP_NUM_THREADS=1 append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml index 1cb7993..66e5731 100644 --- a/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml +++ b/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml @@ -1,11 +1,12 @@ +--- label: qe-7.0-ph description: Quantum ESPRESSO ph.x v7.0 Compiled with CpeIntel v21.12 default_calc_job_plugin: quantumespresso.ph computer: eiger filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/ph.x -prepend_text: |+ - module load cpeIntel - module load QuantumESPRESSO/7.0 +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 - export OMP_NUM_THREADS=1 + export OMP_NUM_THREADS=1 append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml index be3c423..8955d77 100644 --- a/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml +++ b/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml @@ -1,11 +1,12 @@ +--- label: qe-7.0-projwfc description: Quantum ESPRESSO projwfc.x v7.0 Compiled with CpeIntel v21.12 default_calc_job_plugin: quantumespresso.projwfc computer: eiger filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/projwfc.x -prepend_text: |+ - module load cpeIntel - module load QuantumESPRESSO/7.0 +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 - export OMP_NUM_THREADS=1 + export OMP_NUM_THREADS=1 append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml index 1e65707..13a77ad 100644 --- a/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml +++ b/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml @@ -1,11 +1,12 @@ +--- label: qe-7.0-pw description: Quantum ESPRESSO pw.x v7.0 Compiled with CpeIntel v21.12 default_calc_job_plugin: quantumespresso.pw computer: eiger filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/pw.x -prepend_text: |+ - module load cpeIntel - module load QuantumESPRESSO/7.0 +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 - export OMP_NUM_THREADS=1 + export OMP_NUM_THREADS=1 append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml index 5035f20..ca3f3d5 100644 --- a/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml +++ b/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml @@ -1,11 +1,12 @@ +--- label: qe-7.0-q2r description: Quantum ESPRESSO q2r.x v7.0 Compiled with CpeIntel v21.12 default_calc_job_plugin: quantumespresso.q2r computer: eiger filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/q2r.x -prepend_text: |+ - module load cpeIntel - module load QuantumESPRESSO/7.0 +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 - export OMP_NUM_THREADS=1 + export OMP_NUM_THREADS=1 append_text: ' ' diff --git a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml index 1da6747..be17384 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml @@ -1,2 +1,3 @@ +--- safe_interval: 60 proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22 diff --git a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml index 49d3d65..175092e 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml @@ -1,3 +1,4 @@ +--- label: eiger hostname: eiger.cscs.ch description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer. @@ -8,7 +9,7 @@ shebang: '#!/bin/bash' mpirun_command: srun -n {tot_num_mpiprocs} mpiprocs_per_machine: 128 default_memory_per_machine: 255000000 -use_double_quotes: 'N' +use_double_quotes: N prepend_text: | ### computer prepend_text start ### #SBATCH --constraint=mc From 50d8f5ea9d6098133e61af8f3b98fe467552b4d8 Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Thu, 27 Apr 2023 19:36:32 +0200 Subject: [PATCH 4/7] Further tweaks to eiger; add gitignore --- .gitignore | 1 + .../multicore-mr0/computer-configure.yaml | 17 ++++++++++++++--- 2 files changed, 15 insertions(+), 3 deletions(-) create mode 100644 .gitignore diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..63123fb --- /dev/null +++ b/.gitignore @@ -0,0 +1 @@ +.DS_store diff --git a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml index be17384..244d930 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml @@ -1,3 +1,14 @@ ---- -safe_interval: 60 -proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22 +port: 22 +look_for_keys: True +timeout: 60 +allow_agent: True +proxy_jump: '' +compress: True +gss_auth: False +gss_kex: False +gss_deleg_creds: False +gss_host: eiger.cscs.ch +load_system_host_keys: True +key_policy: RejectPolicy +use_login_shell: False +safe_interval: 10 \ No newline at end of file From f842f85b49c871363ca75a07795462fdfa8b5559 Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Tue, 30 May 2023 02:21:28 +0200 Subject: [PATCH 5/7] Add LUMI computer and codes --- eiger.cscs.ch/multicore-mr0/computer-setup.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml index 175092e..152e37c 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml @@ -6,7 +6,7 @@ transport: core.ssh scheduler: core.slurm work_dir: /scratch/e1000/{username}/aiida/ shebang: '#!/bin/bash' -mpirun_command: srun -n {tot_num_mpiprocs} +mpirun_command: srun -n {tot_num_mpisprocs} mpiprocs_per_machine: 128 default_memory_per_machine: 255000000 use_double_quotes: N From 3214d1feff604690b0d2e32fe81627e554ce3848 Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Tue, 30 May 2023 02:21:42 +0200 Subject: [PATCH 6/7] Add LUMI computer and codes --- lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml | 17 +++++++++++++++++ lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml | 17 +++++++++++++++++ lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml | 17 +++++++++++++++++ lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml | 17 +++++++++++++++++ .../codes/qe-7.2-pw2wannier90@lumi.yaml | 17 +++++++++++++++++ lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml | 17 +++++++++++++++++ lumi.csc.fi/codes/wannier90-3.1@lumi.yaml | 17 +++++++++++++++++ lumi.csc.fi/codes/wannier90-jq@lumi.yaml | 18 ++++++++++++++++++ lumi.csc.fi/default/computer-configure.yaml | 17 +++++++++++++++++ lumi.csc.fi/default/computer-setup.yaml | 13 +++++++++++++ 10 files changed, 167 insertions(+) create mode 100644 lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml create mode 100644 lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml create mode 100644 lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml create mode 100644 lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml create mode 100644 lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml create mode 100644 lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml create mode 100644 lumi.csc.fi/codes/wannier90-3.1@lumi.yaml create mode 100644 lumi.csc.fi/codes/wannier90-jq@lumi.yaml create mode 100644 lumi.csc.fi/default/computer-configure.yaml create mode 100644 lumi.csc.fi/default/computer-setup.yaml diff --git a/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml new file mode 100644 index 0000000..7d2091e --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml @@ -0,0 +1,17 @@ +label: qe-7.2-epw +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.epw +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/epw.x +use_double_quotes: true +prepend_text: |+ + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml new file mode 100644 index 0000000..1c5fc15 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml @@ -0,0 +1,17 @@ +label: qe-7.2-open_grid +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.open_grid +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/open_grid.x +use_double_quotes: true +prepend_text: |+ + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml new file mode 100644 index 0000000..b14d8b4 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml @@ -0,0 +1,17 @@ +label: qe-7.2-ph +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.ph +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/ph.x +use_double_quotes: true +prepend_text: |+ + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml new file mode 100644 index 0000000..7eece7e --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml @@ -0,0 +1,17 @@ +label: qe-7.2-projwfc +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.projwfc +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/projwfc.x +use_double_quotes: true +prepend_text: |+ + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml new file mode 100644 index 0000000..aaff095 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml @@ -0,0 +1,17 @@ +label: qe-7.2-pw2wannier90 +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.pw2wannier90 +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw2wannier90.x +use_double_quotes: true +prepend_text: |+ + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml new file mode 100644 index 0000000..771b626 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml @@ -0,0 +1,17 @@ +label: qe-7.2-pw +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.pw +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw.x +use_double_quotes: true +prepend_text: |+ + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml b/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml new file mode 100644 index 0000000..ba6a2d7 --- /dev/null +++ b/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml @@ -0,0 +1,17 @@ +label: wannier90-3.1 +description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs +default_calc_job_plugin: wannier90.wannier90 +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/wannier90.x +use_double_quotes: true +prepend_text: |+ + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/wannier90-jq@lumi.yaml b/lumi.csc.fi/codes/wannier90-jq@lumi.yaml new file mode 100644 index 0000000..89b1490 --- /dev/null +++ b/lumi.csc.fi/codes/wannier90-jq@lumi.yaml @@ -0,0 +1,18 @@ +label: wannier90-jq +description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs +default_calc_job_plugin: wannier90.wannier90 +computer: lumi +filepath_executable: /projappl/project_465000106/juqiao/phase4/wannier90/wannier90.x +use_double_quotes: true +prepend_text: |+ + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/22.08.1.1 + module load cray-fftw/3.3.10.1 + module load cray-hdf5-parallel/1.12.1.5 + module load cray-netcdf-hdf5parallel/4.8.1.5 + + export OMP_NUM_THREADS=1 +append_text: ' ' + + diff --git a/lumi.csc.fi/default/computer-configure.yaml b/lumi.csc.fi/default/computer-configure.yaml new file mode 100644 index 0000000..9a85170 --- /dev/null +++ b/lumi.csc.fi/default/computer-configure.yaml @@ -0,0 +1,17 @@ +username: mabercx +port: 22 +look_for_keys: True +key_filename: ~/.ssh/id_ed-lumi +timeout: 60 +allow_agent: True +proxy_command: '' +proxy_jump: '' +compress: True +gss_auth: False +gss_kex: False +gss_deleg_creds: False +gss_host: lumi.csc.fi +load_system_host_keys: True +key_policy: RejectPolicy +use_login_shell: True +safe_interval: 10.0 diff --git a/lumi.csc.fi/default/computer-setup.yaml b/lumi.csc.fi/default/computer-setup.yaml new file mode 100644 index 0000000..9a76754 --- /dev/null +++ b/lumi.csc.fi/default/computer-setup.yaml @@ -0,0 +1,13 @@ +label: lumi +description: LUMI - Supercomputer in the North +hostname: lumi.csc.fi +transport: core.ssh +scheduler: core.slurm +shebang: '#!/bin/bash' +mpirun_command: srun -u -n {tot_num_mpiprocs} +mpiprocs_per_machine: 128 +default_memory_per_machine: 227328000 +prepend_text: |+ + #SBATCH --account=project_465000106 + #SBATCH --mem=227328 +append_text: ' ' From 2085013b40eca9427d0d94b518261d28379c0990 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 30 May 2023 00:22:06 +0000 Subject: [PATCH 7/7] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../multicore-mr0/computer-configure.yaml | 19 ++++++++++--------- lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml | 3 ++- lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml | 3 ++- lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml | 3 ++- lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml | 3 ++- .../codes/qe-7.2-pw2wannier90@lumi.yaml | 3 ++- lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml | 3 ++- lumi.csc.fi/codes/wannier90-3.1@lumi.yaml | 3 ++- lumi.csc.fi/codes/wannier90-jq@lumi.yaml | 3 ++- lumi.csc.fi/default/computer-configure.yaml | 17 +++++++++-------- lumi.csc.fi/default/computer-setup.yaml | 7 ++++--- 11 files changed, 39 insertions(+), 28 deletions(-) diff --git a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml index 244d930..b09fa23 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml @@ -1,14 +1,15 @@ +--- port: 22 -look_for_keys: True +look_for_keys: true timeout: 60 -allow_agent: True +allow_agent: true proxy_jump: '' -compress: True -gss_auth: False -gss_kex: False -gss_deleg_creds: False +compress: true +gss_auth: false +gss_kex: false +gss_deleg_creds: false gss_host: eiger.cscs.ch -load_system_host_keys: True +load_system_host_keys: true key_policy: RejectPolicy -use_login_shell: False -safe_interval: 10 \ No newline at end of file +use_login_shell: false +safe_interval: 10 diff --git a/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml index 7d2091e..27a6492 100644 --- a/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml +++ b/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml @@ -1,10 +1,11 @@ +--- label: qe-7.2-epw description: Personal compilation of QE v7.2 on scratch for EPW runs default_calc_job_plugin: quantumespresso.epw computer: lumi filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/epw.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module purge module load PrgEnv-gnu/8.3.3 module load craype-x86-milan diff --git a/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml index 1c5fc15..25103b5 100644 --- a/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml +++ b/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml @@ -1,10 +1,11 @@ +--- label: qe-7.2-open_grid description: Personal compilation of QE v7.2 on scratch for EPW runs default_calc_job_plugin: quantumespresso.open_grid computer: lumi filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/open_grid.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module purge module load PrgEnv-gnu/8.3.3 module load craype-x86-milan diff --git a/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml index b14d8b4..08af098 100644 --- a/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml +++ b/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml @@ -1,10 +1,11 @@ +--- label: qe-7.2-ph description: Personal compilation of QE v7.2 on scratch for EPW runs default_calc_job_plugin: quantumespresso.ph computer: lumi filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/ph.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module purge module load PrgEnv-gnu/8.3.3 module load craype-x86-milan diff --git a/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml index 7eece7e..562fe2a 100644 --- a/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml +++ b/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml @@ -1,10 +1,11 @@ +--- label: qe-7.2-projwfc description: Personal compilation of QE v7.2 on scratch for EPW runs default_calc_job_plugin: quantumespresso.projwfc computer: lumi filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/projwfc.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module purge module load PrgEnv-gnu/8.3.3 module load craype-x86-milan diff --git a/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml index aaff095..1b369b7 100644 --- a/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml +++ b/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml @@ -1,10 +1,11 @@ +--- label: qe-7.2-pw2wannier90 description: Personal compilation of QE v7.2 on scratch for EPW runs default_calc_job_plugin: quantumespresso.pw2wannier90 computer: lumi filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw2wannier90.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module purge module load PrgEnv-gnu/8.3.3 module load craype-x86-milan diff --git a/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml index 771b626..4cb41c3 100644 --- a/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml +++ b/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml @@ -1,10 +1,11 @@ +--- label: qe-7.2-pw description: Personal compilation of QE v7.2 on scratch for EPW runs default_calc_job_plugin: quantumespresso.pw computer: lumi filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module purge module load PrgEnv-gnu/8.3.3 module load craype-x86-milan diff --git a/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml b/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml index ba6a2d7..fae5fd4 100644 --- a/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml +++ b/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml @@ -1,10 +1,11 @@ +--- label: wannier90-3.1 description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs default_calc_job_plugin: wannier90.wannier90 computer: lumi filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/wannier90.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module purge module load PrgEnv-gnu/8.3.3 module load craype-x86-milan diff --git a/lumi.csc.fi/codes/wannier90-jq@lumi.yaml b/lumi.csc.fi/codes/wannier90-jq@lumi.yaml index 89b1490..fa3ed68 100644 --- a/lumi.csc.fi/codes/wannier90-jq@lumi.yaml +++ b/lumi.csc.fi/codes/wannier90-jq@lumi.yaml @@ -1,10 +1,11 @@ +--- label: wannier90-jq description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs default_calc_job_plugin: wannier90.wannier90 computer: lumi filepath_executable: /projappl/project_465000106/juqiao/phase4/wannier90/wannier90.x use_double_quotes: true -prepend_text: |+ +prepend_text: | module load PrgEnv-gnu/8.3.3 module load craype-x86-milan module load cray-libsci/22.08.1.1 diff --git a/lumi.csc.fi/default/computer-configure.yaml b/lumi.csc.fi/default/computer-configure.yaml index 9a85170..58327ef 100644 --- a/lumi.csc.fi/default/computer-configure.yaml +++ b/lumi.csc.fi/default/computer-configure.yaml @@ -1,17 +1,18 @@ +--- username: mabercx port: 22 -look_for_keys: True +look_for_keys: true key_filename: ~/.ssh/id_ed-lumi timeout: 60 -allow_agent: True +allow_agent: true proxy_command: '' proxy_jump: '' -compress: True -gss_auth: False -gss_kex: False -gss_deleg_creds: False +compress: true +gss_auth: false +gss_kex: false +gss_deleg_creds: false gss_host: lumi.csc.fi -load_system_host_keys: True +load_system_host_keys: true key_policy: RejectPolicy -use_login_shell: True +use_login_shell: true safe_interval: 10.0 diff --git a/lumi.csc.fi/default/computer-setup.yaml b/lumi.csc.fi/default/computer-setup.yaml index 9a76754..c5f738d 100644 --- a/lumi.csc.fi/default/computer-setup.yaml +++ b/lumi.csc.fi/default/computer-setup.yaml @@ -1,3 +1,4 @@ +--- label: lumi description: LUMI - Supercomputer in the North hostname: lumi.csc.fi @@ -7,7 +8,7 @@ shebang: '#!/bin/bash' mpirun_command: srun -u -n {tot_num_mpiprocs} mpiprocs_per_machine: 128 default_memory_per_machine: 227328000 -prepend_text: |+ - #SBATCH --account=project_465000106 - #SBATCH --mem=227328 +prepend_text: | + #SBATCH --account=project_465000106 + #SBATCH --mem=227328 append_text: ' '