29 lines
887 B
Nix
29 lines
887 B
Nix
{ stdenv, buildPythonPackage, python, fetchPypi, numpy, pyyaml, matplotlib, h5py }:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "phonopy";
|
|
version = "2.4.2";
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
sha256 = "6e6ce41ce8a51723b94d974adfee032cddce5b9300984dd23b59e101ed0a2861";
|
|
};
|
|
|
|
propagatedBuildInputs = [ numpy pyyaml matplotlib h5py ];
|
|
|
|
checkPhase = ''
|
|
cd test
|
|
# dynamic structure factor test ocassionally fails do to roundoff
|
|
# see issue https://github.com/atztogo/phonopy/issues/79
|
|
rm spectrum/test_dynamic_structure_factor.py
|
|
${python.interpreter} -m unittest discover -b
|
|
cd ../..
|
|
'';
|
|
|
|
meta = with stdenv.lib; {
|
|
description = "A package for phonon calculations at harmonic and quasi-harmonic levels";
|
|
homepage = https://atztogo.github.io/phonopy/;
|
|
license = licenses.bsd0;
|
|
maintainers = with maintainers; [ psyanticy ];
|
|
};
|
|
}
|