158 lines
3.7 KiB
Nix
158 lines
3.7 KiB
Nix
{ lib
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, stdenv
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, fetchFromGitLab
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, fetchFromGitHub
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, cmake
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, gfortran
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, perl
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, blas-ilp64
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, hdf5-cpp
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, python3
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, texliveMinimal
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, armadillo
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, libxc
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, makeWrapper
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, gsl
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, boost180
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, autoPatchelfHook
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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
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, 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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qcmaquisSrc = fetchFromGitHub {
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owner = "qcscine";
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repo = "qcmaquis";
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rev = "release-3.1.1"; # Must match tag in cmake/custom/qcmaquis.cmake
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hash = "sha256-diLDWj/Om6EHrVp+Hd24jsN6R9vV2vRl0y9gqyRWhkI=";
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};
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nevtp2Src = fetchFromGitHub {
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owner = "qcscine";
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repo = "nevpt2";
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rev = "e1484fd"; # Must match tag in cmake/custom/nevpt2.cmake
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hash = "sha256-Vl+FhwhJBbD/7U2CwsYE9BClSQYLJ8DKXV9EXxQUmz0=";
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};
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in
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stdenv.mkDerivation rec {
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pname = "openmolcas";
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version = "24.02";
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src = fetchFromGitLab {
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owner = "Molcas";
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repo = "OpenMolcas";
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rev = "v${version}";
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hash = "sha256-4Ek0cnaRfLEbj1Nj31rRp9b2sois4rIFTcpOUq9h2mw=";
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};
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patches = [
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# Required to handle openblas multiple outputs
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./openblasPath.patch
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# Required for a local QCMaquis build
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./qcmaquis.patch
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];
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postPatch = ''
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# Using env fails in the sandbox
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substituteInPlace Tools/pymolcas/export.py --replace \
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"/usr/bin/env','python3" "python3"
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# Pointing CMake to local QCMaquis and NEVPT2 archives
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substituteInPlace cmake/custom/qcmaquis.cmake \
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--subst-var-by "qcmaquis_src_url" "file://${qcmaquisSrc}"
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substituteInPlace cmake/custom/nevpt2.cmake \
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--subst-var-by "nevpt2_src_url" "file://${nevtp2Src}"
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'';
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nativeBuildInputs = [
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perl
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gfortran
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cmake
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texliveMinimal
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makeWrapper
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autoPatchelfHook
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];
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buildInputs = [
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blas-ilp64.passthru.provider
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hdf5-cpp
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python
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armadillo
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libxc
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gsl.dev
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boost180
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] ++ lib.optionals enableMpi [
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mpi
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globalarrays
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];
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passthru = lib.optionalAttrs enableMpi { inherit mpi; };
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cmakeFlags = [
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"-DOPENMP=ON"
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"-DLINALG=OpenBLAS"
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"-DTOOLS=ON"
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"-DHDF5=ON"
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"-DFDE=ON"
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"-DEXTERNAL_LIBXC=${lib.getDev libxc}"
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"-DDMRG=ON"
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"-DNEVPT2=ON"
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"-DCMAKE_SKIP_BUILD_RPATH=ON"
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] ++ lib.optionals (blas-ilp64.passthru.implementation == "openblas") [
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"-DOPENBLASROOT=${blas-ilp64.passthru.provider.dev}"
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"-DLINALG=OpenBLAS"
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] ++ lib.optionals (blas-ilp64.passthru.implementation == "mkl") [
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"-DMKLROOT=${blas-ilp64.passthru.provider}"
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"-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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# DMRG executables contain references to /build, however, they are properly
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# removed by autopatchelf
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noAuditTmpdir = true;
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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 = with licenses; [ lgpl21Only bsd3 ];
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platforms = [ "aarch64-linux" "x86_64-linux" ];
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mainProgram = "pymolcas";
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};
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}
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