comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

fix for non deterministic output [ci skip]

Browse source
This commit is contained in:
edoapra 2022-01-18 18:38:04 -08:00
parent 7a252634e4
commit d93ddd0f57
No known key found for this signature in database
GPG key ID: 472C4EBB4F3AEDFA
1 changed files with 7 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

7
QA/runtests.mpi.unix
View file

@ -431,6 +431,13 @@ sync
set overall_status = 1
continue
fi
#check if output is from EOMCCSD, since EOMCCSD output is non-deterministic
if [[ `grep -c EOMCCSD ${STUB}.out.nwparse` > 0 ]] ; then
rm -f sort.new
sort -n ${STUB}.ok.out.nwparse > sort.new && mv sort.new ${STUB}.ok.out.nwparse
rm -f sort.new
sort -n ${STUB}.out.nwparse > sort.new && mv sort.new ${STUB}.out.nwparse
fi
diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
diff1status=$?