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Merge pull request #258211 from markuskowa/fix-nwchem

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nwchem: remove test jobs from output
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markuskowa 2023-10-02 17:29:27 +02:00 committed by GitHub
commit dcf2055eaf
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1 changed files with 1 additions and 2 deletions
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3
pkgs/applications/science/chemistry/nwchem/default.nix
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@ -169,7 +169,6 @@ stdenv.mkDerivation rec {
cp -r $NWCHEM_TOP/src/data $out/share/nwchem/
cp -r $NWCHEM_TOP/src/basis/libraries $out/share/nwchem/data
cp -r $NWCHEM_TOP/src/nwpw/libraryps $out/share/nwchem/data
cp -r $NWCHEM_TOP/QA $out/share/nwchem
wrapProgram $out/bin/nwchem \
--set-default NWCHEM_BASIS_LIBRARY $out/share/nwchem/data/libraries/
@ -196,7 +195,7 @@ stdenv.mkDerivation rec {
runHook preInstallCheck
# run a simple water test
mpirun -np 2 $out/bin/nwchem $out/share/nwchem/QA/tests/h2o/h2o.nw > h2o.out
mpirun -np 2 $out/bin/nwchem $NWCHEM_TOP/QA/tests/h2o/h2o.nw > h2o.out
grep "Total SCF energy" h2o.out | grep 76.010538
runHook postInstallCheck