pyrox.dev
1{ lib
2, buildPythonPackage
3, fetchPypi
4, psutil
5, py-cpuinfo
6, pydantic
7, pytestCheckHook
8, pythonOlder
9, pyyaml
10, qcelemental
11}:
12
13buildPythonPackage rec {
14 pname = "qcengine";
15 version = "0.24.1";
16 format = "setuptools";
17
18 disabled = pythonOlder "3.7";
19
20 src = fetchPypi {
21 inherit pname version;
22 hash = "sha256-KUOGbGQd1ffXNkQiW8yeUxValCOAfd8nBv9nnk9giVU=";
23 };
24
25 propagatedBuildInputs = [
26 psutil
27 py-cpuinfo
28 pydantic
29 pyyaml
30 qcelemental
31 ];
32
33 checkInputs = [
34 pytestCheckHook
35 ];
36
37 pythonImportsCheck = [
38 "qcengine"
39 ];
40
41 meta = with lib; {
42 description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
43 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
44 license = licenses.bsd3;
45 maintainers = with maintainers; [ sheepforce ];
46 };
47}