49 lines
1,000 B
Nix
49 lines
1,000 B
Nix
{
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stdenv,
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buildPythonPackage,
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lib,
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fetchPypi,
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poetry-core,
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networkx,
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numpy,
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pint,
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pydantic,
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pytestCheckHook,
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pythonOlder,
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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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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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};
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nativeBuildInputs = [ poetry-core ];
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propagatedBuildInputs = [
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networkx
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numpy
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pint
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pydantic
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];
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nativeCheckInputs = [ pytestCheckHook ];
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pythonImportsCheck = [ "qcelemental" ];
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meta = with lib; {
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broken = stdenv.hostPlatform.isDarwin;
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description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
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homepage = "https://github.com/MolSSI/QCElemental";
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changelog = "https://github.com/MolSSI/QCElemental/blob/v${version}/docs/changelog.rst";
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license = licenses.bsd3;
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maintainers = with maintainers; [ sheepforce ];
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};
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}
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