You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
40 lines
796 B
40 lines
796 B
{ buildPythonPackage
|
|
, lib
|
|
, fetchPypi
|
|
, psutil
|
|
, py-cpuinfo
|
|
, pydantic
|
|
, pyyaml
|
|
, qcelemental
|
|
, pytestCheckHook
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "qcengine";
|
|
version = "0.23.0";
|
|
|
|
checkInputs = [ pytestCheckHook ];
|
|
|
|
propagatedBuildInputs = [
|
|
psutil
|
|
py-cpuinfo
|
|
pydantic
|
|
pyyaml
|
|
qcelemental
|
|
];
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
sha256 = "sha256-gDn0Nu6ALTr3KyZnYDSA6RE3S5JQj562FP2RI9U3Gxs=";
|
|
};
|
|
|
|
doCheck = true;
|
|
|
|
meta = with lib; {
|
|
description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
|
|
homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
|
|
license = licenses.bsd3;
|
|
platforms = [ "x86_64-linux" ];
|
|
maintainers = [ maintainers.sheepforce ];
|
|
};
|
|
}
|
|
|