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47 lines
854 B
47 lines
854 B
{ stdenv
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, buildPythonPackage
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, lib
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, fetchPypi
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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 = "0.25.0";
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format = "setuptools";
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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-v1yu6yBEtgVsheku/8YaIaXrsVgMzcFlWAuySPhYgyQ=";
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};
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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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checkInputs = [
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pytestCheckHook
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];
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pythonImportsCheck = [
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"qcelemental"
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];
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meta = with lib; {
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broken = stdenv.isDarwin;
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description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
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homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
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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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