diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/nwchem/default.nix')
| -rw-r--r-- | pkgs/applications/science/chemistry/nwchem/default.nix | 3 |
1 files changed, 1 insertions, 2 deletions
diff --git a/pkgs/applications/science/chemistry/nwchem/default.nix b/pkgs/applications/science/chemistry/nwchem/default.nix index 2a17be9f8a9..d5c97aa17f9 100644 --- a/pkgs/applications/science/chemistry/nwchem/default.nix +++ b/pkgs/applications/science/chemistry/nwchem/default.nix @@ -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 |