diff --git a/pkgs/applications/science/chemistry/openmolcas/default.nix b/pkgs/applications/science/chemistry/openmolcas/default.nix index 487558a23c19..d73e86d2f577 100644 --- a/pkgs/applications/science/chemistry/openmolcas/default.nix +++ b/pkgs/applications/science/chemistry/openmolcas/default.nix @@ -1,11 +1,11 @@ { stdenv, fetchFromGitLab, cmake, gfortran, perl , openblas, hdf5-cpp, python3, texlive , armadillo, openmpi, globalarrays, openssh -, makeWrapper +, makeWrapper, fetchpatch } : let - version = "18.09"; + version = "19.11"; gitLabRev = "v${version}"; python = python3.withPackages (ps : with ps; [ six pyparsing ]); @@ -18,9 +18,19 @@ in stdenv.mkDerivation { owner = "Molcas"; repo = "OpenMolcas"; 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 ]; buildInputs = [ gfortran