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{ lib
, buildPythonPackage
, fetchFromGitHub
, pythonOlder
, h5py
, matplotlib
, numpy
, phonopy
, pymatgen
, scipy
, seekpath
, spglib
, castepxbin
, pytestCheckHook
}:
buildPythonPackage rec {
pname = "sumo";
version = "2.2.5";
format = "setuptools";
disabled = pythonOlder "3.6";
src = fetchFromGitHub {
owner = "SMTG-UCL";
repo = "sumo";
rev = "v${version}";
sha256 = "1vwqyv215yf51j1278cn7l8mpqmy1grm9j7z3hxjlz4w65cff324";
};
propagatedBuildInputs = [
spglib
numpy
scipy
h5py
pymatgen
phonopy
matplotlib
seekpath
castepxbin
];
checkInputs = [
pytestCheckHook
];
postPatch = ''
substituteInPlace setup.py \
--replace "castepxbin==0.1.0" "castepxbin>=0.1.0"
'';
pythonImportsCheck = [
"sumo"
];
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 ];
};
}
|
