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 sha256 = "sha256-LACf8Xw+o/uJ3+PD/DE/o7nwKY7fv3NyYbpjCrTTnBU=";
20 };
21
22 propagatedBuildInputs = [
23 numpy
24 periodictable
25 scipy
26 ];
27
28 checkInputs = [ fields ];
29
30 pythonImportsCheck = [ "polarizationsolver" ];
31
32 meta = with lib; {
33 description = "Multipole moment solver for quantum chemistry and polarisable embedding";
34 homepage = "https://gitlab.com/reinholdt/polarizationsolver";
35 license = licenses.gpl3Plus;
36 maintainers = [ maintainers.sheepforce ];
37 };
38}