tjh.dev
1{
2 lib,
3 buildPythonPackage,
4 fetchPypi,
5 psutil,
6 py-cpuinfo,
7 pydantic,
8 pytestCheckHook,
9 pythonOlder,
10 pyyaml,
11 qcelemental,
12 msgpack,
13}:
14
15buildPythonPackage rec {
16 pname = "qcengine";
17 version = "0.30.0";
18 format = "setuptools";
19
20 disabled = pythonOlder "3.7";
21
22 src = fetchPypi {
23 inherit pname version;
24 hash = "sha256-umLTTbz0h+g2j2wZdioZ4cXwavfnBfbFg8BjKzW8z30=";
25 };
26
27 propagatedBuildInputs = [
28 psutil
29 py-cpuinfo
30 pydantic
31 pyyaml
32 qcelemental
33 msgpack
34 ];
35
36 nativeCheckInputs = [ pytestCheckHook ];
37
38 pythonImportsCheck = [ "qcengine" ];
39
40 meta = with lib; {
41 description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
42 mainProgram = "qcengine";
43 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
44 license = licenses.bsd3;
45 maintainers = with maintainers; [ sheepforce ];
46 };
47}