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| author | Markus Kowalewski <markus.kowalewski@gmail.com> | 2018-08-02 00:24:55 +0200 |
|---|---|---|
| committer | Markus Kowalewski <markus.kowalewski@fysik.su.se> | 2018-08-02 10:18:17 +0200 |
| commit | 484473b184ca087f57303be901139d01f142db56 (patch) | |
| tree | 478549c2cd6071513308c7c1f5a1e5c225ee1717 /pkgs/applications/science | |
| parent | b908b7d68d17d872cd5befa30a69f0844e0d48fa (diff) | |
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openmolcas: init at 20180529
Diffstat (limited to 'pkgs/applications/science')
| -rw-r--r-- | pkgs/applications/science/chemistry/openmolcas/default.nix | 72 |
1 files changed, 72 insertions, 0 deletions
diff --git a/pkgs/applications/science/chemistry/openmolcas/default.nix b/pkgs/applications/science/chemistry/openmolcas/default.nix new file mode 100644 index 000000000000..5e1628a4fba7 --- /dev/null +++ b/pkgs/applications/science/chemistry/openmolcas/default.nix @@ -0,0 +1,72 @@ +{ stdenv, pkgs, fetchFromGitLab, cmake, gfortran, perl +, openblas, hdf5-cpp, python3, texlive +, armadillo, openmpi, globalarrays, openssh +, makeWrapper +} : + +let + version = "20180529"; + gitLabRev = "b6b9ceffccae0dd7f14c099468334fee0b1071fc"; + + python = python3.withPackages (ps : with ps; [ six pyparsing ]); + +in stdenv.mkDerivation { + name = "openmolcas-${version}"; + + src = fetchFromGitLab { + owner = "Molcas"; + repo = "OpenMolcas"; + rev = gitLabRev; + sha256 = "1wbjjdv07lg1x4kdnf28anyrjgy33gdgrd5d7zi1c97nz7vhdjaz"; + }; + + nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ]; + buildInputs = [ + gfortran + openblas + hdf5-cpp + python + armadillo + openmpi + globalarrays + openssh + ]; + + enableParallelBuilding = true; + + cmakeFlags = [ + "-DOPENMP=ON" + "-DGA=ON" + "-DMPI=ON" + "-DLINALG=OpenBLAS" + "-DTOOLS=ON" + "-DHDF5=ON" + "-DFDE=ON" + "-DOPENBLASROOT=${openblas}" + ]; + + GAROOT=globalarrays; + + postConfigure = '' + # The Makefile will install pymolcas during the build grrr. + mkdir -p $out/bin + export PATH=$PATH:$out/bin + ''; + + postFixup = '' + # Wrong store path in shebang (no Python pkgs), force re-patching + sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas + patchShebangs $out/bin + + wrapProgram $out/bin/pymolcas --set MOLCAS $out + ''; + + meta = with stdenv.lib; { + description = "Advanced quantum chemistry software package"; + homepage = https://gitlab.com/Molcas/OpenMolcas; + maintainers = [ maintainers.markuskowa ]; + license = licenses.lgpl21; + platforms = platforms.linux; + }; +} + |