Merge pull request #258211 from markuskowa/fix-nwchem
nwchem: remove test jobs from output
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dcf2055eaf
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@ -169,7 +169,6 @@ stdenv.mkDerivation rec {
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cp -r $NWCHEM_TOP/src/data $out/share/nwchem/
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cp -r $NWCHEM_TOP/src/basis/libraries $out/share/nwchem/data
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cp -r $NWCHEM_TOP/src/nwpw/libraryps $out/share/nwchem/data
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cp -r $NWCHEM_TOP/QA $out/share/nwchem
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wrapProgram $out/bin/nwchem \
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--set-default NWCHEM_BASIS_LIBRARY $out/share/nwchem/data/libraries/
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@ -196,7 +195,7 @@ stdenv.mkDerivation rec {
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runHook preInstallCheck
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# run a simple water test
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mpirun -np 2 $out/bin/nwchem $out/share/nwchem/QA/tests/h2o/h2o.nw > h2o.out
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mpirun -np 2 $out/bin/nwchem $NWCHEM_TOP/QA/tests/h2o/h2o.nw > h2o.out
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grep "Total SCF energy" h2o.out | grep 76.010538
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runHook postInstallCheck
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