pyrox.dev
1{ lib
2, buildPythonPackage
3, fetchPypi
4, numpy
5, pyyaml
6, matplotlib
7, h5py
8, scipy
9, spglib
10, pytestCheckHook
11}:
12
13buildPythonPackage rec {
14 pname = "phonopy";
15 version = "2.12.0";
16
17 src = fetchPypi {
18 inherit pname version;
19 sha256 = "ff65065f418ccbff9fbc1186b9a65581e83b42789aa4a656f45badfff9bd3f61";
20 };
21
22 propagatedBuildInputs = [
23 h5py
24 matplotlib
25 numpy
26 pyyaml
27 scipy
28 spglib
29 ];
30
31 checkInputs = [
32 pytestCheckHook
33 ];
34
35 # prevent pytest from importing local directory
36 preCheck = ''
37 rm -r phonopy
38 '';
39
40 meta = with lib; {
41 description = "A package for phonon calculations at harmonic and quasi-harmonic levels";
42 homepage = "https://atztogo.github.io/phonopy/";
43 license = licenses.bsd0;
44 maintainers = with maintainers; [ psyanticy ];
45 };
46}