6b972ad425
Not given in requirements but apparently an optional dependendency
as the tests are failing without it.
phonopy/qha/eos.py:
try:
from scipy.optimize import leastsq
import scipy
except ImportError:
print("You need to install python-scipy.")
sys.exit(1)
47 lines
807 B
Nix
47 lines
807 B
Nix
{ lib
|
|
, buildPythonPackage
|
|
, fetchPypi
|
|
, numpy
|
|
, pyyaml
|
|
, matplotlib
|
|
, h5py
|
|
, scipy
|
|
, spglib
|
|
, pytestCheckHook
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "phonopy";
|
|
version = "2.10.0";
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
sha256 = "58485042ab7d88fc8b83744d18b2aefd677adb071c8a717ac3710458192743d7";
|
|
};
|
|
|
|
propagatedBuildInputs = [
|
|
h5py
|
|
matplotlib
|
|
numpy
|
|
pyyaml
|
|
scipy
|
|
spglib
|
|
];
|
|
|
|
checkInputs = [
|
|
pytestCheckHook
|
|
];
|
|
|
|
# prevent pytest from importing local directory
|
|
preCheck = ''
|
|
rm -r phonopy
|
|
'';
|
|
|
|
meta = with 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 ];
|
|
};
|
|
}
|