pyrox.dev
1{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic
2, py-cpuinfo, psutil, pytest-runner, pytest, pytest-cov
3} :
4
5buildPythonPackage rec {
6 pname = "qcengine";
7 version = "0.20.1";
8
9 checkInputs = [
10 pytest-runner
11 pytest-cov
12 pytest
13 ];
14
15 propagatedBuildInputs = [
16 pyyaml
17 qcelemental
18 pydantic
19 py-cpuinfo
20 psutil
21 ];
22
23 src = fetchPypi {
24 inherit pname version;
25 sha256 = "hZxE7b0bOx/B8Kz4cgBC7wV23OikRxwrdZ4UQ8G/yhg=";
26 };
27
28 doCheck = true;
29
30 meta = with lib; {
31 description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
32 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
33 license = licenses.bsd3;
34 platforms = [ "x86_64-linux" ];
35 maintainers = [ maintainers.sheepforce ];
36 };
37}