81 lines
1.8 KiB
Nix
81 lines
1.8 KiB
Nix
{ lib, stdenv, fetchFromGitLab, cmake, gfortran, perl
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, openblas, hdf5-cpp, python3, texlive
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, armadillo, mpi, globalarrays, openssh
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, makeWrapper
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} :
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let
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version = "21.06";
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# The tag keeps moving, fix a hash instead
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gitLabRev = "dd982ad4bc94dec8ac1e3e99cb6a7dd249ff71de";
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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 = "07dm73n0s7ckif561yb3s9yqxsv39a73kb9qwny4yp39wdvv52hz";
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};
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patches = [
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# Required to handle openblas multiple outputs
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./openblasPath.patch
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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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mpi
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globalarrays
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openssh
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];
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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.dev}"
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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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postInstall = ''
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mv $out/pymolcas $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 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.lgpl21Only;
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platforms = [ "x86_64-linux" ];
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};
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}
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