72 lines
1.6 KiB
Nix
72 lines
1.6 KiB
Nix
{ stdenv, pkgs, fetchFromGitLab, cmake, gfortran, perl
|
|
, openblas, hdf5-cpp, python3, texlive
|
|
, armadillo, openmpi, globalarrays, openssh
|
|
, makeWrapper
|
|
} :
|
|
|
|
let
|
|
version = "18.09";
|
|
gitLabRev = "v${version}";
|
|
|
|
python = python3.withPackages (ps : with ps; [ six pyparsing ]);
|
|
|
|
in stdenv.mkDerivation {
|
|
name = "openmolcas-${version}";
|
|
|
|
src = fetchFromGitLab {
|
|
owner = "Molcas";
|
|
repo = "OpenMolcas";
|
|
rev = gitLabRev;
|
|
sha256 = "1di1ygifx7ycfpwh25mv76xlv15wqfdmqzjsg5nani2d5z0arri2";
|
|
};
|
|
|
|
nativeBuildInputs = [ perl cmake texlive.combined.scheme-minimal makeWrapper ];
|
|
buildInputs = [
|
|
gfortran
|
|
openblas
|
|
hdf5-cpp
|
|
python
|
|
armadillo
|
|
openmpi
|
|
globalarrays
|
|
openssh
|
|
];
|
|
|
|
enableParallelBuilding = true;
|
|
|
|
cmakeFlags = [
|
|
"-DOPENMP=ON"
|
|
"-DGA=ON"
|
|
"-DMPI=ON"
|
|
"-DLINALG=OpenBLAS"
|
|
"-DTOOLS=ON"
|
|
"-DHDF5=ON"
|
|
"-DFDE=ON"
|
|
"-DOPENBLASROOT=${openblas}"
|
|
];
|
|
|
|
GAROOT=globalarrays;
|
|
|
|
postConfigure = ''
|
|
# The Makefile will install pymolcas during the build grrr.
|
|
mkdir -p $out/bin
|
|
export PATH=$PATH:$out/bin
|
|
'';
|
|
|
|
postFixup = ''
|
|
# Wrong store path in shebang (no Python pkgs), force re-patching
|
|
sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas
|
|
patchShebangs $out/bin
|
|
|
|
wrapProgram $out/bin/pymolcas --set MOLCAS $out
|
|
'';
|
|
|
|
meta = with stdenv.lib; {
|
|
description = "Advanced quantum chemistry software package";
|
|
homepage = https://gitlab.com/Molcas/OpenMolcas;
|
|
maintainers = [ maintainers.markuskowa ];
|
|
license = licenses.lgpl21;
|
|
platforms = platforms.linux;
|
|
};
|
|
}
|
|
|