6dba41fbcb
Use the attribute mpi to provide a system wide default MPI implementation. The default is openmpi (as before). This now allows for overriding the MPI implentation by using the overlay mechanism. Build all packages with mpich instead of the default openmpi can now be achived like this: self: super: { mpi = super.mpich; } All derivations that have been using "mpi ? null" to provide optional building with MPI have been change in the following way to allow for optional builds with MPI: { ... , mpi , useMpi ? false }
77 lines
1.6 KiB
Nix
77 lines
1.6 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, fetchpatch
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} :
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let
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version = "20.10";
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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 = "0xr9plgb0cfmxxqmd3wrhvl0hv2jqqfqzxwzs1jysq2m9cxl314v";
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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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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.lgpl21;
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platforms = [ "x86_64-linux" ];
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};
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}
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