adisbladis
02dab4ab5c
Long term we should move everything over to `pyproject = true`, but in the mean time we can work towards deprecating the implicit `format` paremeter. cc https://github.com/NixOS/nixpkgs/issues/253154 cc @mweinelt @figsoda
51 lines
1016 B
Nix
51 lines
1016 B
Nix
{ buildPythonPackage
|
|
, lib
|
|
, fetchFromGitHub
|
|
, fetchpatch
|
|
, networkx
|
|
, numpy
|
|
, scipy
|
|
, six
|
|
, pytestCheckHook
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "geometric";
|
|
version = "1.0.1";
|
|
format = "setuptools";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "leeping";
|
|
repo = "geomeTRIC";
|
|
rev = version;
|
|
hash = "sha256-3d4z1n8+e0HgdeKLNSsHLb3XHOk09uy+gP9AwNvNITE=";
|
|
};
|
|
|
|
patches = [ (fetchpatch {
|
|
name = "ase-is-optional";
|
|
url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch";
|
|
hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg=";
|
|
}) ];
|
|
|
|
propagatedBuildInputs = [
|
|
networkx
|
|
numpy
|
|
scipy
|
|
six
|
|
];
|
|
|
|
preCheck = ''
|
|
export OMP_NUM_THREADS=2
|
|
'';
|
|
|
|
nativeCheckInputs = [ pytestCheckHook ];
|
|
|
|
meta = with lib; {
|
|
description = "Geometry optimization code for molecular structures";
|
|
homepage = "https://github.com/leeping/geomeTRIC";
|
|
license = [ licenses.bsd3 ];
|
|
maintainers = [ maintainers.markuskowa ];
|
|
};
|
|
}
|
|
|