49 lines
900 B
Nix
49 lines
900 B
Nix
{ lib, buildPythonPackage, fetchFromGitHub
|
|
, pythonOlder
|
|
, h5py
|
|
, matplotlib
|
|
, numpy
|
|
, phonopy
|
|
, pymatgen
|
|
, scipy
|
|
, seekpath
|
|
, spglib
|
|
, castepxbin
|
|
, pytestCheckHook
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "sumo";
|
|
version = "2.2.5";
|
|
|
|
disabled = pythonOlder "3.6";
|
|
|
|
# No tests in Pypi tarball
|
|
src = fetchFromGitHub {
|
|
owner = "SMTG-UCL";
|
|
repo = "sumo";
|
|
rev = "v${version}";
|
|
sha256 = "1vwqyv215yf51j1278cn7l8mpqmy1grm9j7z3hxjlz4w65cff324";
|
|
};
|
|
|
|
propagatedBuildInputs = [
|
|
spglib
|
|
numpy
|
|
scipy
|
|
h5py
|
|
pymatgen
|
|
phonopy
|
|
matplotlib
|
|
seekpath
|
|
castepxbin
|
|
];
|
|
|
|
checkInputs = [ pytestCheckHook ];
|
|
|
|
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 ];
|
|
};
|
|
}
|