tjh.dev
nixpkgs mirror (for testing)
github.com/NixOS/nixpkgs
nix
1{ buildPythonPackage
2, lib
3, fetchPypi
4, psutil
5, py-cpuinfo
6, pydantic
7, pyyaml
8, qcelemental
9, pytestCheckHook
10}:
11
12buildPythonPackage rec {
13 pname = "qcengine";
14 version = "0.23.0";
15
16 checkInputs = [ pytestCheckHook ];
17
18 propagatedBuildInputs = [
19 psutil
20 py-cpuinfo
21 pydantic
22 pyyaml
23 qcelemental
24 ];
25
26 src = fetchPypi {
27 inherit pname version;
28 sha256 = "sha256-gDn0Nu6ALTr3KyZnYDSA6RE3S5JQj562FP2RI9U3Gxs=";
29 };
30
31 doCheck = true;
32
33 meta = with lib; {
34 description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
35 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
36 license = licenses.bsd3;
37 platforms = [ "x86_64-linux" ];
38 maintainers = [ maintainers.sheepforce ];
39 };
40}