43 lines
897 B
Nix
43 lines
897 B
Nix
{ lib, buildPythonPackage, fetchFromGitHub, isPy27
|
|
, h5py
|
|
, matplotlib
|
|
, numpy
|
|
, phonopy
|
|
, pymatgen
|
|
, pytest
|
|
, scipy
|
|
, seekpath
|
|
, spglib
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "sumo";
|
|
version = "2.2.1";
|
|
|
|
# No tests in Pypi tarball
|
|
src = fetchFromGitHub {
|
|
owner = "SMTG-UCL";
|
|
repo = "sumo";
|
|
rev = "v${version}";
|
|
sha256 = "0r88f5w33h9b0mv7shlqc4przwvas5ycgndvl91wqjnm3b2s3ix0";
|
|
};
|
|
|
|
propagatedBuildInputs = [ numpy scipy spglib pymatgen h5py matplotlib seekpath phonopy ];
|
|
|
|
checkInputs = [ pytest ];
|
|
|
|
checkPhase = ''
|
|
pytest .
|
|
'';
|
|
|
|
# tests have type annotations, can only run on 3.5+
|
|
doCheck = (!isPy27);
|
|
|
|
meta = with lib; {
|
|
description = "Toolkit for plotting and analysis of ab initio solid-state calculation data";
|
|
homepage = "https://github.com/SMTG-UCL/sumo";
|
|
license = licenses.mit;
|
|
maintainers = with maintainers; [ psyanticy ];
|
|
};
|
|
}
|