Unverified Commit dcf2055e authored by markuskowa's avatar markuskowa Committed by GitHub
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Merge pull request #258211 from markuskowa/fix-nwchem 

nwchem: remove test jobs from output
parents 615d3c49 f1b44ffc

pkgs/applications/science/chemistry/nwchem/default.nix

+1 −2
Original line number Diff line number Diff line
@@ -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