From 660e5c4d8ac25a433a06c405db5cdb08c2003a48 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Sun, 29 Jan 2023 17:43:29 +0200 Subject: [PATCH 1/2] changed temp folder destination and fixed touch final time --- Servers/Zeus/ARC/.arc/submit.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/Servers/Zeus/ARC/.arc/submit.py b/Servers/Zeus/ARC/.arc/submit.py index 705f73b..4ec33d7 100644 --- a/Servers/Zeus/ARC/.arc/submit.py +++ b/Servers/Zeus/ARC/.arc/submit.py @@ -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 @@ -74,6 +74,8 @@ rm -rf $MOLPRO_SCRDIR +cd $PBS_O_WORKDIR + touch final_time """ From 4bb5ca0a72eb92cffc0ffd31306a61fb4d9e87e5 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Sun, 29 Jan 2023 18:30:02 +0200 Subject: [PATCH 2/2] updating settings.py to include molpro --- Servers/Zeus/ARC/.arc/settings.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Servers/Zeus/ARC/.arc/settings.py b/Servers/Zeus/ARC/.arc/settings.py index 8ff8e86..2842226 100644 --- a/Servers/Zeus/ARC/.arc/settings.py +++ b/Servers/Zeus/ARC/.arc/settings.py @@ -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,