pyrox.dev
1{ lib
2, buildPythonPackage
3, fetchPypi
4, psutil
5, py-cpuinfo
6, pydantic
7, pytestCheckHook
8, pythonOlder
9, pyyaml
10, qcelemental
11, msgpack
12}:
13
14buildPythonPackage rec {
15 pname = "qcengine";
16 version = "0.29.0";
17 format = "setuptools";
18
19 disabled = pythonOlder "3.7";
20
21 src = fetchPypi {
22 inherit pname version;
23 hash = "sha256-cIfX9MpRMXtBfLKHKTzCLkv31fBIyanTQHEs8hHk7aQ=";
24 };
25
26 propagatedBuildInputs = [
27 psutil
28 py-cpuinfo
29 pydantic
30 pyyaml
31 qcelemental
32 msgpack
33 ];
34
35 nativeCheckInputs = [
36 pytestCheckHook
37 ];
38
39 pythonImportsCheck = [
40 "qcengine"
41 ];
42
43 meta = with lib; {
44 description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
45 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
46 license = licenses.bsd3;
47 maintainers = with maintainers; [ sheepforce ];
48 };
49}