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105 lines
2.6 KiB
105 lines
2.6 KiB
{ lib, stdenv, fetchFromGitLab, cmake, gfortran, perl
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, blas-ilp64, hdf5-cpp, python3, texlive
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, armadillo, libxc, makeWrapper
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# Note that the CASPT2 module is broken with MPI
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# See https://gitlab.com/Molcas/OpenMolcas/-/issues/169
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, enableMpi ? false
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, mpi, globalarrays
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} :
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assert blas-ilp64.isILP64;
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assert lib.elem blas-ilp64.passthru.implementation [ "openblas" "mkl" ];
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let
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python = python3.withPackages (ps : with ps; [ six pyparsing numpy h5py ]);
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in stdenv.mkDerivation {
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pname = "openmolcas";
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version = "22.02";
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src = fetchFromGitLab {
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owner = "Molcas";
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repo = "OpenMolcas";
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# The tag keeps moving, fix a hash instead
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rev = "f8df69cf87b241a15ebc82d72a8f9a031a385dd4"; # 2022-02-10
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sha256 = "0p2xj8kgqdk5kb1jv5k77acbiqkbl2sh971jnz9p00cmbh556r6a";
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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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# Required for MKL builds
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./MKL-MPICH.patch
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];
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nativeBuildInputs = [
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perl
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gfortran
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cmake
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texlive.combined.scheme-minimal
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makeWrapper
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];
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buildInputs = [
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blas-ilp64.passthru.provider
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hdf5-cpp
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python
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armadillo
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libxc
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] ++ lib.optionals enableMpi [
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mpi
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globalarrays
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];
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passthru = lib.optionalAttrs enableMpi { inherit mpi; };
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cmakeFlags = [
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"-DOPENMP=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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"-DEXTERNAL_LIBXC=${libxc}"
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] ++ lib.optionals (blas-ilp64.passthru.implementation == "openblas") [
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"-DOPENBLASROOT=${blas-ilp64.passthru.provider.dev}" "-DLINALG=OpenBLAS"
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] ++ lib.optionals (blas-ilp64.passthru.implementation == "mkl") [
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"-DMKLROOT=${blas-ilp64.passthru.provider}" "-DLINALG=MKL"
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] ++ lib.optionals enableMpi [
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"-DGA=ON"
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"-DMPI=ON"
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];
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preConfigure = lib.optionalString enableMpi ''
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export GAROOT=${globalarrays};
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'';
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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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find $out/Tools -type f -exec mv \{} $out/bin \;
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rm -r $out/Tools
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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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mainProgram = "pymolcas";
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};
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}
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