Merge commit 'cfc75eec4603c06503ae750f88cf397e00796ea8'

Conflicts:
	nixpkgs/pkgs/build-support/rust/build-rust-package/default.nix

1 files changed, 6 insertions, 4 deletions

diff --git a/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix b/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix
index 2a17be9f8a92..062c61fa5c9e 100644
--- a/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix
+++ b/nixpkgs/pkgs/applications/science/chemistry/nwchem/default.nix
@@ -54,13 +54,13 @@ let
 in
 stdenv.mkDerivation rec {
   pname = "nwchem";
-  version = "7.2.0";
+  version = "7.2.1";
 
   src = fetchFromGitHub {
     owner = "nwchemgit";
     repo = "nwchem";
     rev = "v${version}-release";
-    hash = "sha256-/biwHOSMGpdnYRGrGlDounKKLVaG2XkBgCmpE0IKR/Y=";
+    hash = "sha256-nnNTZ+c7VVGAqwOBMkBlW3rImNjs08Ne35XRkI3ssGo=";
   };
 
   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