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Merge pull request #123667 from markuskowa/upd-molcas

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openmolcas: 20.10 -> 21.02
This commit is contained in:
markuskowa 2021-05-19 23:17:31 +02:00 committed by GitHub
parent 3d6cd4343c 40f276c07d
commit b0b97660af
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GPG key ID: 4AEE18F83AFDEB23
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
, openblas, hdf5-cpp, python3, texlive
, armadillo, mpi, globalarrays, openssh
, makeWrapper, fetchpatch
, makeWrapper
} :
let
version = "20.10";
gitLabRev = "v${version}";
version = "21.02";
# The tag keeps moving, fix a hash instead
gitLabRev = "41cee871945ac712e86ee971425a49a8fc60a936";
python = python3.withPackages (ps : with ps; [ six pyparsing ]);
@ -18,13 +19,13 @@ in stdenv.mkDerivation {
owner = "Molcas";
repo = "OpenMolcas";
rev = gitLabRev;
sha256 = "0xr9plgb0cfmxxqmd3wrhvl0hv2jqqfqzxwzs1jysq2m9cxl314v";
sha256 = "0cap53gy1wds2qaxbijw09fqhvfxphfkr93nhp9xdq84yxh4wzv6";
};
patches = [
# Required to handle openblas multiple outputs
./openblasPath.patch
];
];
nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
buildInputs = [
@ -57,6 +58,10 @@ in stdenv.mkDerivation {
export PATH=$PATH:$out/bin
'';
postInstall = ''
mv $out/pymolcas $out/bin
'';
postFixup = ''
# Wrong store path in shebang (no Python pkgs), force re-patching
sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas