pyrox.dev
1{ buildPythonPackage, lib, fetchPypi, numpy
2, pydantic, pint, networkx, pytest-runner, pytest-cov, pytest
3} :
4
5buildPythonPackage rec {
6 pname = "qcelemental";
7 version = "0.23.0";
8
9 checkInputs = [ pytest-runner pytest-cov pytest ];
10 propagatedBuildInputs = [ numpy pydantic pint networkx ];
11
12 src = fetchPypi {
13 inherit pname version;
14 sha256 = "642bc86ce937621ddfb1291cbff0851be16b26feb5eec562296999e36181cee3";
15 };
16
17 doCheck = true;
18
19 meta = with lib; {
20 description = "Periodic table, physical constants, and molecule parsing for quantum chemistry";
21 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
22 license = licenses.bsd3;
23 platforms = platforms.linux;
24 maintainers = [ maintainers.sheepforce ];
25 };
26}