pyrox.dev
1{ stdenv
2, buildPythonPackage
3, lib
4, fetchPypi
5, networkx
6, numpy
7, pint
8, pydantic
9, pytestCheckHook
10, pythonOlder
11}:
12
13buildPythonPackage rec {
14 pname = "qcelemental";
15 version = "0.25.1";
16 format = "setuptools";
17
18 disabled = pythonOlder "3.7";
19
20 src = fetchPypi {
21 inherit pname version;
22 hash = "sha256-4+DlP+BH0UdWcYRBBApdc3E18L2zPvsdY6GTW5WCGnQ=";
23 };
24
25 propagatedBuildInputs = [
26 networkx
27 numpy
28 pint
29 pydantic
30 ];
31
32 checkInputs = [
33 pytestCheckHook
34 ];
35
36 pythonImportsCheck = [
37 "qcelemental"
38 ];
39
40 meta = with lib; {
41 broken = stdenv.isDarwin;
42 description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
43 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
44 license = licenses.bsd3;
45 maintainers = with maintainers; [ sheepforce ];
46 };
47}