pyrox.dev
1{ buildPythonPackage
2, lib
3, fetchFromGitLab
4, python
5, numpy
6, scipy
7, periodictable
8, fields
9}:
10
11buildPythonPackage rec {
12 pname = "polarizationsolver";
13 version = "unstable-2021-11-02";
14
15 src = fetchFromGitLab {
16 owner = "reinholdt";
17 repo = pname;
18 rev = "00424ac4d1862257a55e4b16543f63ace3fe8c22";
19 hash = "sha256-LACf8Xw+o/uJ3+PD/DE/o7nwKY7fv3NyYbpjCrTTnBU=";
20 };
21
22 # setup.py states version="dev", which is not a valid version string for setuptools
23 # There has never been a formal stable release, so let's say 0.0 here.
24 postPatch = ''
25 substituteInPlace ./setup.py --replace 'version="dev",' 'version="0.0",'
26 '';
27
28 propagatedBuildInputs = [
29 numpy
30 periodictable
31 scipy
32 ];
33
34 nativeCheckInputs = [ fields ];
35
36 pythonImportsCheck = [ "polarizationsolver" ];
37
38 meta = with lib; {
39 description = "Multipole moment solver for quantum chemistry and polarisable embedding";
40 homepage = "https://gitlab.com/reinholdt/polarizationsolver";
41 license = licenses.gpl3Plus;
42 maintainers = [ maintainers.sheepforce ];
43 };
44}