tjh.dev
1{ stdenv, buildPythonPackage, python, fetchPypi, numpy, pyyaml, matplotlib, h5py, spglib, pytestCheckHook }:
2
3buildPythonPackage rec {
4 pname = "phonopy";
5 version = "2.7.1";
6
7 src = fetchPypi {
8 inherit pname version;
9 sha256 = "482c6ff29c058d091ac885e561e28ba3e516ea9e91c44a951cad11f3ae19856c";
10 };
11
12 propagatedBuildInputs = [ numpy pyyaml matplotlib h5py spglib ];
13
14 checkInputs = [ pytestCheckHook ];
15 # flakey due to floating point inaccuracy
16 disabledTests = [ "test_NaCl" ];
17
18 # prevent pytest from importing local directory
19 preCheck = ''
20 rm -r phonopy
21 '';
22
23 meta = with stdenv.lib; {
24 description = "A package for phonon calculations at harmonic and quasi-harmonic levels";
25 homepage = "https://atztogo.github.io/phonopy/";
26 license = licenses.bsd0;
27 maintainers = with maintainers; [ psyanticy ];
28 };
29}