diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/nwchem/default.nix')
| -rw-r--r-- | pkgs/applications/science/chemistry/nwchem/default.nix | 10 |
1 files changed, 6 insertions, 4 deletions
diff --git a/pkgs/applications/science/chemistry/nwchem/default.nix b/pkgs/applications/science/chemistry/nwchem/default.nix index 2a17be9f8a9..a7d9462a7fb 100644 --- a/pkgs/applications/science/chemistry/nwchem/default.nix +++ b/pkgs/applications/science/chemistry/nwchem/default.nix @@ -54,13 +54,13 @@ let in stdenv.mkDerivation rec { pname = "nwchem"; - version = "7.2.0"; + version = "7.2.2"; src = fetchFromGitHub { owner = "nwchemgit"; repo = "nwchem"; rev = "v${version}-release"; - hash = "sha256-/biwHOSMGpdnYRGrGlDounKKLVaG2XkBgCmpE0IKR/Y="; + hash = "sha256-BcYRqPaPR24OTRY0MJgBxi46HvUG4uFaY0unZmu5b9k="; }; nativeBuildInputs = [ @@ -106,6 +106,9 @@ stdenv.mkDerivation rec { # Overwrite script, skipping the download echo -e '#!/bin/sh\n cd ga-${versionGA};autoreconf -ivf' > src/tools/get-tools-github + # /usr/bin/env bash fails in sandbox/Makefile setting + substituteInPlace src/config/makefile.h --replace '/usr/bin/env bash' "${stdenv.shell}" + patchShebangs ./ ''; @@ -169,7 +172,6 @@ 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 +198,7 @@ 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 |