76 lines
1.4 KiB
Nix
76 lines
1.4 KiB
Nix
{
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lib,
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stdenv,
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fetchPypi,
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buildPythonPackage,
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isPy27,
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pythonAtLeast,
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setuptools,
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numpy,
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scipy,
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matplotlib,
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flask,
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pillow,
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psycopg2,
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tkinter,
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pytestCheckHook,
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pytest-mock,
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pytest-xdist,
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}:
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buildPythonPackage rec {
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pname = "ase";
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version = "3.23.0";
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pyproject = true;
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disabled = isPy27;
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src = fetchPypi {
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inherit pname version;
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hash = "sha256-kaKqMdib2QsO/f5KfoQmTzKCiyq/yfOOZeBBrXb+yK4=";
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};
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build-system = [ setuptools ];
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dependencies = [
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numpy
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scipy
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matplotlib
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flask
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pillow
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psycopg2
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] ++ lib.optionals stdenv.hostPlatform.isDarwin [
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tkinter
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];
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nativeCheckInputs = [
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pytestCheckHook
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pytest-mock
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pytest-xdist
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];
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disabledTests = [
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"test_fundamental_params"
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"test_ase_bandstructure"
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"test_imports"
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"test_units"
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"test_favicon"
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"test_vibrations_methods" # missing attribute
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"test_jmol_roundtrip" # missing attribute
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"test_pw_input_write_nested_flat" # Did not raise DeprecationWarning
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"test_fix_scaled" # Did not raise UserWarning
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] ++ lib.optionals (pythonAtLeast "3.12") [ "test_info_calculators" ];
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preCheck = ''
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export PATH="$out/bin:$PATH"
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'';
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pythonImportsCheck = [ "ase" ];
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meta = with lib; {
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description = "Atomic Simulation Environment";
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homepage = "https://wiki.fysik.dtu.dk/ase/";
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license = licenses.lgpl21Plus;
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maintainers = [ ];
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};
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}
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