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{ stdenv
, lib
, gfortran
, fetchFromGitHub
, cmake
, blas
, lapack
, python3Packages
}:
assert blas.isILP64 == lapack.isILP64;
stdenv.mkDerivation rec {
pname = "mopac";
version = "22.1.0";
src = fetchFromGitHub {
owner = "openmopac";
repo = pname;
rev = "v${version}";
hash = "sha256-4jQ0WCHK07CXWUPj5Z1zSXObKxnitMj+FJQbLDiS2Dc=";
};
nativeBuildInputs = [ gfortran cmake ];
buildInputs = [ blas lapack ];
checkInputs = with python3Packages; [ python numpy ];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2
'';
meta = with lib; {
description = "Semiempirical quantum chemistry";
homepage = "https://github.com/openmopac/mopac";
license = licenses.lgpl3Plus;
platforms = platforms.linux;
maintainers = with maintainers; [ sheepforce markuskowa ];
};
}
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