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author | Markus Kowalewski <markus.kowalewski@fysik.su.se> | 2021-05-19 13:04:20 +0200 |
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committer | Markus Kowalewski <markus.kowalewski@fysik.su.se> | 2021-05-19 13:44:46 +0200 |
commit | 40f276c07d4a7999436bdbe82781d9a68bdd0737 (patch) | |
tree | c4ecbe0be4c375d09f778ef36358a9d41de4e140 /pkgs/applications | |
parent | 7013a0f2791da4c38c7e6f56d48139aeb344991b (diff) | |
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openmolcas: 20.10 -> 21.02
Diffstat (limited to 'pkgs/applications')
-rw-r--r-- | pkgs/applications/science/chemistry/openmolcas/default.nix | 15 |
1 files changed, 10 insertions, 5 deletions
diff --git a/pkgs/applications/science/chemistry/openmolcas/default.nix b/pkgs/applications/science/chemistry/openmolcas/default.nix index cc9202493b1..af646b514af 100644 --- a/pkgs/applications/science/chemistry/openmolcas/default.nix +++ b/pkgs/applications/science/chemistry/openmolcas/default.nix @@ -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 |