From cd41736905a46bce1a185017ba757c39157ed86c Mon Sep 17 00:00:00 2001
From: Jakub Kropacek <jakub.kropacek@vsb.cz>
Date: Thu, 29 Sep 2022 16:13:11 +0200
Subject: [PATCH] 	modified:   orca.md

---
 docs.it4i/software/chemistry/orca.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md
index 9123458f4..a216529a9 100644
--- a/docs.it4i/software/chemistry/orca.md
+++ b/docs.it4i/software/chemistry/orca.md
@@ -229,7 +229,7 @@ EOF
 cp -r $PBS_O_WORKDIR/* .
 
 # run calculations
-/apps/all/ORCA/5.0.1-OpenMPI-4.1.1/orca ${PBS_JOBNAME}.inp > $PBS_O_WORKDIR/${PBS_JOBNAME}.out
+$(which orca) ${PBS_JOBNAME}.inp > $PBS_O_WORKDIR/${PBS_JOBNAME}.out
 
 # copy output files to home, delete the rest
 cp * $PBS_O_WORKDIR/ && cd $PBS_O_WORKDIR
-- 
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