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Merge pull request #123667 from markuskowa/upd-molcas

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openmolcas: 20.10 -> 21.02
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markuskowa 2021-05-19 23:17:31 +02:00 committed by GitHub
commit b0b97660af
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1 changed files with 10 additions and 5 deletions
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15
pkgs/applications/science/chemistry/openmolcas/default.nix
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@ -1,12 +1,13 @@
{ lib, stdenv, fetchFromGitLab, cmake, gfortran, perl { lib, stdenv, fetchFromGitLab, cmake, gfortran, perl
, openblas, hdf5-cpp, python3, texlive , openblas, hdf5-cpp, python3, texlive
, armadillo, mpi, globalarrays, openssh , armadillo, mpi, globalarrays, openssh
, makeWrapper, fetchpatch , makeWrapper
} : } :
let let
version = "20.10"; version = "21.02";
gitLabRev = "v${version}"; # The tag keeps moving, fix a hash instead
gitLabRev = "41cee871945ac712e86ee971425a49a8fc60a936";
python = python3.withPackages (ps : with ps; [ six pyparsing ]); python = python3.withPackages (ps : with ps; [ six pyparsing ]);
@ -18,13 +19,13 @@ in stdenv.mkDerivation {
owner = "Molcas"; owner = "Molcas";
repo = "OpenMolcas"; repo = "OpenMolcas";
rev = gitLabRev; rev = gitLabRev;
sha256 = "0xr9plgb0cfmxxqmd3wrhvl0hv2jqqfqzxwzs1jysq2m9cxl314v"; sha256 = "0cap53gy1wds2qaxbijw09fqhvfxphfkr93nhp9xdq84yxh4wzv6";
}; };
patches = [ patches = [
# Required to handle openblas multiple outputs # Required to handle openblas multiple outputs
./openblasPath.patch ./openblasPath.patch
]; ];
nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ]; nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
buildInputs = [ buildInputs = [
@ -57,6 +58,10 @@ in stdenv.mkDerivation {
export PATH=$PATH:$out/bin export PATH=$PATH:$out/bin
''; '';
postInstall = ''
mv $out/pymolcas $out/bin
'';
postFixup = '' postFixup = ''
# Wrong store path in shebang (no Python pkgs), force re-patching # Wrong store path in shebang (no Python pkgs), force re-patching
sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas