45 lines
813 B
Nix
45 lines
813 B
Nix
{
|
|
buildPythonPackage,
|
|
lib,
|
|
fetchFromGitHub,
|
|
networkx,
|
|
numpy,
|
|
scipy,
|
|
six,
|
|
pytestCheckHook,
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "geometric";
|
|
version = "1.1";
|
|
format = "setuptools";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "leeping";
|
|
repo = "geomeTRIC";
|
|
tag = version;
|
|
hash = "sha256-hxNzyuupktUWDzZXXJNsVoC6m/kyE1fbfY5K6LiO+x0=";
|
|
};
|
|
|
|
propagatedBuildInputs = [
|
|
networkx
|
|
numpy
|
|
scipy
|
|
six
|
|
];
|
|
|
|
preCheck = ''
|
|
export OMP_NUM_THREADS=2
|
|
'';
|
|
|
|
nativeCheckInputs = [ pytestCheckHook ];
|
|
|
|
meta = with lib; {
|
|
description = "Geometry optimization code for molecular structures";
|
|
mainProgram = "geometric-optimize";
|
|
homepage = "https://github.com/leeping/geomeTRIC";
|
|
license = [ licenses.bsd3 ];
|
|
maintainers = [ maintainers.markuskowa ];
|
|
};
|
|
}
|