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openmolcas: 18.09 -> 19.11

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Markus Kowalewski 2020-01-07 15:36:59 +01:00
parent 7e3d864873
commit a74b248f06
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GPG Key ID: 502A248E3FB4FF48
1 changed files with 13 additions and 3 deletions
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16
pkgs/applications/science/chemistry/openmolcas/default.nix
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@ -1,11 +1,11 @@
{ stdenv, fetchFromGitLab, cmake, gfortran, perl { stdenv, fetchFromGitLab, cmake, gfortran, perl
, openblas, hdf5-cpp, python3, texlive , openblas, hdf5-cpp, python3, texlive
, armadillo, openmpi, globalarrays, openssh , armadillo, openmpi, globalarrays, openssh
, makeWrapper , makeWrapper, fetchpatch
} : } :
let let
version = "18.09"; version = "19.11";
gitLabRev = "v${version}"; gitLabRev = "v${version}";
python = python3.withPackages (ps : with ps; [ six pyparsing ]); python = python3.withPackages (ps : with ps; [ six pyparsing ]);
@ -18,9 +18,19 @@ in stdenv.mkDerivation {
owner = "Molcas"; owner = "Molcas";
repo = "OpenMolcas"; repo = "OpenMolcas";
rev = gitLabRev; rev = gitLabRev;
sha256 = "1di1ygifx7ycfpwh25mv76xlv15wqfdmqzjsg5nani2d5z0arri2"; sha256 = "1wwqhkyyi7pw5x1ghnp83ir17zl5jsj7phhqxapybyi3bmg0i00q";
}; };
patches = [ (fetchpatch {
name = "Fix-MPI-INT-size"; # upstream patch, fixes a Fortran compiler error
url = "https://gitlab.com/Molcas/OpenMolcas/commit/860e3350523f05ab18e49a428febac8a4297b6e4.patch";
sha256 = "0h96h5ikbi5l6ky41nkxmxfhjiykkiifq7vc2s3fdy1r1siv09sb";
}) (fetchpatch {
name = "fix-cisandbox"; # upstream patch, fixes a Fortran compiler error
url = "https://gitlab.com/Molcas/OpenMolcas/commit/d871590c8ce4689cd94cdbbc618954c65589393d.patch";
sha256 = "0dgz1w2rkglnis76spai3m51qa72j4bz6ppnk5zmzrr6ql7gwpgg";
})];
nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ]; nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
buildInputs = [ buildInputs = [
gfortran gfortran