85 lines
2.2 KiB
Nix
85 lines
2.2 KiB
Nix
{ stdenv, fetchFromGitLab, cmake, gfortran, perl
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, openblas, blas, lapack, hdf5-cpp, python3, texlive
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, armadillo, openmpi, globalarrays, openssh
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, makeWrapper, fetchpatch
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} :
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assert blas.implementation == "openblas" && lapack.implementation == "openblas";
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let
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version = "19.11";
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gitLabRev = "v${version}";
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python = python3.withPackages (ps : with ps; [ six pyparsing ]);
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in stdenv.mkDerivation {
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pname = "openmolcas";
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inherit version;
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src = fetchFromGitLab {
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owner = "Molcas";
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repo = "OpenMolcas";
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rev = gitLabRev;
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sha256 = "1wwqhkyyi7pw5x1ghnp83ir17zl5jsj7phhqxapybyi3bmg0i00q";
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};
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patches = [ (fetchpatch {
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name = "Fix-MPI-INT-size"; # upstream patch, fixes a Fortran compiler error
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url = "https://gitlab.com/Molcas/OpenMolcas/commit/860e3350523f05ab18e49a428febac8a4297b6e4.patch";
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sha256 = "0h96h5ikbi5l6ky41nkxmxfhjiykkiifq7vc2s3fdy1r1siv09sb";
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}) (fetchpatch {
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name = "fix-cisandbox"; # upstream patch, fixes a Fortran compiler error
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url = "https://gitlab.com/Molcas/OpenMolcas/commit/d871590c8ce4689cd94cdbbc618954c65589393d.patch";
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sha256 = "0dgz1w2rkglnis76spai3m51qa72j4bz6ppnk5zmzrr6ql7gwpgg";
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})];
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nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
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buildInputs = [
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gfortran
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openblas
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hdf5-cpp
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python
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armadillo
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openmpi
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globalarrays
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openssh
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];
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enableParallelBuilding = true;
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cmakeFlags = [
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"-DOPENMP=ON"
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"-DGA=ON"
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"-DMPI=ON"
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"-DLINALG=OpenBLAS"
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"-DTOOLS=ON"
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"-DHDF5=ON"
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"-DFDE=ON"
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"-DOPENBLASROOT=${openblas}"
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];
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GAROOT=globalarrays;
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postConfigure = ''
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# The Makefile will install pymolcas during the build grrr.
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mkdir -p $out/bin
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export PATH=$PATH:$out/bin
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'';
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postFixup = ''
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# Wrong store path in shebang (no Python pkgs), force re-patching
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sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas
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patchShebangs $out/bin
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wrapProgram $out/bin/pymolcas --set MOLCAS $out
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'';
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meta = with stdenv.lib; {
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description = "Advanced quantum chemistry software package";
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homepage = "https://gitlab.com/Molcas/OpenMolcas";
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maintainers = [ maintainers.markuskowa ];
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license = licenses.lgpl21;
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platforms = platforms.linux;
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};
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}
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