36 lines
713 B
Nix
36 lines
713 B
Nix
{ buildPythonPackage, lib, 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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} :
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buildPythonPackage rec {
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pname = "qcelemental";
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version = "0.24.0";
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src = fetchPypi {
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inherit pname version;
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sha256 = "sha256-XcsR89tu26EG5AcXqmndkESLGWZ8eKmTkjaLziosawE=";
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};
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propagatedBuildInputs = [
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numpy
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pydantic
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pint
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networkx
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];
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checkInputs = [ pytestCheckHook ];
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doCheck = true;
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meta = with lib; {
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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/en/latest/";
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license = licenses.bsd3;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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