tjh.dev
1{ stdenv, buildPythonPackage, python, fetchPypi, numpy, pyyaml, matplotlib, h5py }:
2
3buildPythonPackage rec {
4 pname = "phonopy";
5 version = "2.0.0";
6
7 src = fetchPypi {
8 inherit pname version;
9 sha256 = "46baf7c4571fe75374071674727c2beb0388cf57073e0623d8457f04b1c54495";
10 };
11
12 propagatedBuildInputs = [ numpy pyyaml matplotlib h5py ];
13
14 checkPhase = ''
15 cd test
16 # dynamic structure factor test ocassionally fails do to roundoff
17 # see issue https://github.com/atztogo/phonopy/issues/79
18 rm spectrum/test_dynamic_structure_factor.py
19 ${python.interpreter} -m unittest discover -b
20 cd ../..
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}