47 lines
859 B
Nix
47 lines
859 B
Nix
{ lib
|
|
, buildPythonPackage
|
|
, fetchPypi
|
|
, psutil
|
|
, py-cpuinfo
|
|
, pydantic
|
|
, pytestCheckHook
|
|
, pythonOlder
|
|
, pyyaml
|
|
, qcelemental
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "qcengine";
|
|
version = "0.26.0";
|
|
format = "setuptools";
|
|
|
|
disabled = pythonOlder "3.7";
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
hash = "sha256-jBA3exH/qzEaKZeumvgKD0tKnDptZdlv1KykyUHs8Bg=";
|
|
};
|
|
|
|
propagatedBuildInputs = [
|
|
psutil
|
|
py-cpuinfo
|
|
pydantic
|
|
pyyaml
|
|
qcelemental
|
|
];
|
|
|
|
checkInputs = [
|
|
pytestCheckHook
|
|
];
|
|
|
|
pythonImportsCheck = [
|
|
"qcengine"
|
|
];
|
|
|
|
meta = with lib; {
|
|
description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
|
|
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
|
|
license = licenses.bsd3;
|
|
maintainers = with maintainers; [ sheepforce ];
|
|
};
|
|
}
|