tjh.dev
nixpkgs mirror (for testing)
github.com/NixOS/nixpkgs
nix
1{ stdenv
2, buildPythonPackage, lib, fetchPypi
3, networkx
4, numpy
5, pint
6, pydantic
7, pytestCheckHook
8} :
9
10buildPythonPackage rec {
11 pname = "qcelemental";
12 version = "0.24.0";
13
14 src = fetchPypi {
15 inherit pname version;
16 sha256 = "sha256-XcsR89tu26EG5AcXqmndkESLGWZ8eKmTkjaLziosawE=";
17 };
18
19 propagatedBuildInputs = [
20 numpy
21 pydantic
22 pint
23 networkx
24 ];
25
26 checkInputs = [ pytestCheckHook ];
27
28 doCheck = true;
29
30 meta = with lib; {
31 broken = stdenv.isDarwin;
32 description = "Periodic table, physical constants, and molecule parsing for quantum chemistry";
33 homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
34 license = licenses.bsd3;
35 maintainers = [ maintainers.sheepforce ];
36 };
37}