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Zeus molpro update #9

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Zeus molpro update #9

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660e5c4
changed temp folder destination and fixed touch final time
calvinp0 Jan 29, 2023
4bb5ca0
updating settings.py to include molpro
calvinp0 Jan 29, 2023
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3 changes: 2 additions & 1 deletion Servers/Zeus/ARC/.arc/settings.py
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Original file line number Diff line number Diff line change
Expand Up @@ -18,9 +18,10 @@

global_ess_settings = {
'gaussian': ['local'],
'molpro': ['local']
}

supported_ess = ['gaussian']
supported_ess = ['gaussian', 'molpro']

default_job_settings = {
'job_total_memory_gb': 32,
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4 changes: 3 additions & 1 deletion Servers/Zeus/ARC/.arc/submit.py
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Expand Up @@ -50,7 +50,7 @@
PBS_O_WORKDIR={pwd}
cd $PBS_O_WORKDIR

MOLPRO_SCRDIR=/tmp/{un}/scratch/molpro/$PBS_JOBID
MOLPRO_SCRDIR=/gtmp/{un}/scratch/molpro/$PBS_JOBID
export MOLPRO_SCRDIR=$MOLPRO_SCRDIR
mkdir -p $MOLPRO_SCRDIR

Expand All @@ -74,6 +74,8 @@

rm -rf $MOLPRO_SCRDIR

cd $PBS_O_WORKDIR

touch final_time

"""
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