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