tjh.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitLab,
5 python,
6 numpy,
7 scipy,
8 periodictable,
9 fields,
10}:
11
12buildPythonPackage rec {
13 pname = "polarizationsolver";
14 version = "unstable-2021-11-02";
15 format = "setuptools";
16
17 src = fetchFromGitLab {
18 owner = "reinholdt";
19 repo = pname;
20 rev = "00424ac4d1862257a55e4b16543f63ace3fe8c22";
21 hash = "sha256-LACf8Xw+o/uJ3+PD/DE/o7nwKY7fv3NyYbpjCrTTnBU=";
22 };
23
24 # setup.py states version="dev", which is not a valid version string for setuptools
25 # There has never been a formal stable release, so let's say 0.0 here.
26 postPatch = ''
27 substituteInPlace ./setup.py --replace 'version="dev",' 'version="0.0",'
28 '';
29
30 propagatedBuildInputs = [
31 numpy
32 periodictable
33 scipy
34 ];
35
36 nativeCheckInputs = [ fields ];
37
38 pythonImportsCheck = [ "polarizationsolver" ];
39
40 meta = with lib; {
41 description = "Multipole moment solver for quantum chemistry and polarisable embedding";
42 homepage = "https://gitlab.com/reinholdt/polarizationsolver";
43 license = licenses.gpl3Plus;
44 maintainers = [ maintainers.sheepforce ];
45 };
46}