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72 lines
1.2 KiB
72 lines
1.2 KiB
{ lib
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, buildPythonPackage
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, fetchFromGitHub
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, pythonOlder
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, cython
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, h5py
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, matplotlib
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, numpy
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, phonopy
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, pymatgen
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, scipy
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, seekpath
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, spglib
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, castepxbin
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, pytestCheckHook
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}:
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buildPythonPackage rec {
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pname = "sumo";
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version = "2.3.0";
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format = "setuptools";
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disabled = pythonOlder "3.6";
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src = fetchFromGitHub {
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owner = "SMTG-UCL";
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repo = "sumo";
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rev = "refs/tags/v${version}";
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sha256 = "sha256-apI5Qt7Wrr4FXKL48iqqIQJDX2BIf3PPz/qIgSO7nuo=";
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};
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nativeBuildInputs = [
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cython
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];
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propagatedBuildInputs = [
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spglib
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numpy
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scipy
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h5py
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pymatgen
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phonopy
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matplotlib
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seekpath
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castepxbin
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];
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checkInputs = [
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pytestCheckHook
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];
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disabledTests = [
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# slight disagreement between caastepxbin versions
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"test_castep_phonon_read_bands"
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];
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postPatch = ''
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substituteInPlace setup.py \
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--replace "castepxbin==0.1.0" "castepxbin>=0.1.0"
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'';
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pythonImportsCheck = [
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"sumo"
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];
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meta = with lib; {
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description = "Toolkit for plotting and analysis of ab initio solid-state calculation data";
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homepage = "https://github.com/SMTG-UCL/sumo";
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license = licenses.mit;
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maintainers = with maintainers; [ psyanticy ];
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};
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}
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