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{
stdenv,
lib,
gfortran,
fetchFromGitHub,
cmake,
blas,
lapack,
python3Packages,
}:
assert blas.isILP64 == lapack.isILP64;
stdenv.mkDerivation (finalAttrs: {
pname = "mopac";
version = "23.2.5";
src = fetchFromGitHub {
owner = "openmopac";
repo = "mopac";
rev = "v${finalAttrs.version}";
hash = "sha256-/A/JmXdTlnQjTCfuph0jth6p9TA28KQmHwmd/P2L/ao=";
};
nativeBuildInputs = [
gfortran
cmake
];
buildInputs = [
blas
lapack
];
checkInputs = with python3Packages; [
python
numpy
];
doCheck = true;
meta = {
description = "Semiempirical quantum chemistry";
homepage = "https://github.com/openmopac/mopac";
license = lib.licenses.lgpl3Plus;
platforms = lib.platforms.linux;
maintainers = with lib.maintainers; [
sheepforce
markuskowa
];
};
})
|
