From 1e12713f1afc5b1d3957e18b4a699157096abd05 Mon Sep 17 00:00:00 2001
From: lara <lara@localhost.localdomain>
Date: Fri, 4 Oct 2024 17:06:34 +0200
Subject: [PATCH] remove program-examples that are no longer installed on the
 clusters

---
 .../examples/Program-examples/05_PQS/pqs.sh   | 20 -------------
 .../Program-examples/05_PQS/water.inp         | 11 -------
 .../Program-examples/06_NWChem/h2o.nw         | 18 -----------
 .../Program-examples/06_NWChem/nwchem-6.0.sh  | 29 ------------------
 .../06_NWChem/nwchem-binary.sh                | 30 -------------------
 5 files changed, 108 deletions(-)
 delete mode 100644 intro-HPC/examples/Program-examples/05_PQS/pqs.sh
 delete mode 100644 intro-HPC/examples/Program-examples/05_PQS/water.inp
 delete mode 100644 intro-HPC/examples/Program-examples/06_NWChem/h2o.nw
 delete mode 100644 intro-HPC/examples/Program-examples/06_NWChem/nwchem-6.0.sh
 delete mode 100755 intro-HPC/examples/Program-examples/06_NWChem/nwchem-binary.sh

diff --git a/intro-HPC/examples/Program-examples/05_PQS/pqs.sh b/intro-HPC/examples/Program-examples/05_PQS/pqs.sh
deleted file mode 100644
index 34836d4aaae..00000000000
--- a/intro-HPC/examples/Program-examples/05_PQS/pqs.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-#!/bin/sh
-
-#PBS -N pqs
-#PBS -q qshort
-
-#PBS -l nodes=1:ppn=4
-#PBS -l walltime=1:00:00
-
-
-
-module purge
-module load PQS
-module load OpenMPI/1.4.1
-
-slaves=$(( `wc -l ${PBS_NODEFILE} | cut -f1 -d" " ` - 1 ))
-
-cd $PBS_O_WORKDIR
-
-pqs water $slaves -f $PBS_NODEFILE -ompi
-
diff --git a/intro-HPC/examples/Program-examples/05_PQS/water.inp b/intro-HPC/examples/Program-examples/05_PQS/water.inp
deleted file mode 100644
index bffe91b4945..00000000000
--- a/intro-HPC/examples/Program-examples/05_PQS/water.inp
+++ /dev/null
@@ -1,11 +0,0 @@
-TITLE Water geometry optimization + NMR chemical shifts 
-GEOM=pqs GEOP
-O 0 0 0
-H 0 0.8 0.6
-H 0 -.8 0.6 
-BASIS=6-31G* 
-GUESS=HUCKEL
-OPTI
-SCF DFT=B3LYP
-FORCE
-JUMP NMR
diff --git a/intro-HPC/examples/Program-examples/06_NWChem/h2o.nw b/intro-HPC/examples/Program-examples/06_NWChem/h2o.nw
deleted file mode 100644
index 03d1ce1a94e..00000000000
--- a/intro-HPC/examples/Program-examples/06_NWChem/h2o.nw
+++ /dev/null
@@ -1,18 +0,0 @@
-echo
-start h2o
-
-memory global 40 mb stack 23 mb heap 5 mb
-
-geometry units au
- O 0       0        0
- H 0       1.430   -1.107
- H 0      -1.430   -1.107
-end
-
-
-basis
-  O library 6-31g*
-  H library 6-31g*
-end
-
-task scf gradient
diff --git a/intro-HPC/examples/Program-examples/06_NWChem/nwchem-6.0.sh b/intro-HPC/examples/Program-examples/06_NWChem/nwchem-6.0.sh
deleted file mode 100644
index 5e4c01baf1d..00000000000
--- a/intro-HPC/examples/Program-examples/06_NWChem/nwchem-6.0.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/bin/sh
-
-#PBS -N benchNW-1
-#PBS -q qxlong
-#PBS -l nodes=16:ppn=8:ib
-#PBS -l walltime=168:00:00
-
-module purge
-module load NWChem/6.0-ictce-3.2.2.u2
-module load mpiexec
-
-job=h2o
-
-echo "job = $job"
-base=$PBS_O_WORKDIR
-
-export NWCHEM_SCRDIR=${VSC_SCRATCH}/nwchem/$job.$PBS_JOBID
-if [ ! -d $NWCHEM_SCRDIR ]
-then
-  mkdir -p $NWCHEM_SCRDIR
-fi
-
-cd $NWCHEM_SCRDIR
-
-cp $PBS_O_WORKDIR/$job.nw .
- 
-mpiexec nwchem $job.nw 
-
-/bin/rm -R $NWCHEM_SCRDIR
diff --git a/intro-HPC/examples/Program-examples/06_NWChem/nwchem-binary.sh b/intro-HPC/examples/Program-examples/06_NWChem/nwchem-binary.sh
deleted file mode 100755
index 905c9122aa1..00000000000
--- a/intro-HPC/examples/Program-examples/06_NWChem/nwchem-binary.sh
+++ /dev/null
@@ -1,30 +0,0 @@
-#!/bin/sh
-
-#PBS -N nwchem-h2o
-#PBS -q qshort
-#PBS -l nodes=3:ppn=8:ib
-#PBS -l walltime=1:00:00
-
-module purge
-module load NWChem/5.1.1-LINUX64-RHELWS4-ifort-MPICH2-EM64T 
-module load mpiexec
-
-job=h2o
-
-echo "job = $job"
-base=$PBS_O_WORKDIR
-
-export NWCHEM_SCRDIR=${VSC_SCRATCH}/nwchem/$job.$PBS_JOBID
-if [ ! -d $NWCHEM_SCRDIR ]
-then
-  mkdir -p $NWCHEM_SCRDIR
-fi
-
-cd $NWCHEM_SCRDIR
-
-cp $PBS_O_WORKDIR/$job.nw .
- 
-
-mpiexec nwchem $job.nw > $base/$job.out
-
-/bin/rm -R $NWCHEM_SCRDIR