pyrox.dev
python312Packages.qcelemental: 0.28.0 -> 0.29.0
https://github.com/MolSSI/QCElemental/blob/v0.29.0/docs/changelog.rst
+20
-7
pkgs/development/python-modules/qcelemental/default.nix
+20
-7
pkgs/development/python-modules/qcelemental/default.nix
···
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lib,
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fetchPypi,
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poetry-core,
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+
ipykernel,
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networkx,
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numpy,
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packaging,
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pint,
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pydantic,
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pytestCheckHook,
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pythonOlder,
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scipy,
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}:
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buildPythonPackage rec {
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pname = "qcelemental";
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version = "0.28.0";
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-
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+
version = "0.29.0";
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pyproject = true;
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disabled = pythonOlder "3.7";
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src = fetchPypi {
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inherit pname version;
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hash = "sha256-2pb924jBcB+BKyU2mmoWnTXy1URsN8YuhgSMsPGxaKI=";
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hash = "sha256-v2NO5lLn2V6QbikZiVEyJCM7HXBcJq/qyG5FHzFrPAQ=";
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};
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nativeBuildInputs = [ poetry-core ];
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build-system = [ poetry-core ];
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-
propagatedBuildInputs = [
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networkx
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+
dependencies = [
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numpy
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+
packaging
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pint
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pydantic
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];
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-
nativeCheckInputs = [ pytestCheckHook ];
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optional-dependencies = {
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viz = [
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# TODO: nglview
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ipykernel
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];
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align = [
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networkx
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+
scipy
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+
];
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+
};
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nativeCheckInputs = [ pytestCheckHook ] ++ lib.flatten (lib.attrValues optional-dependencies);
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pythonImportsCheck = [ "qcelemental" ];
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