27 lines
756 B
Nix
27 lines
756 B
Nix
{ buildPythonPackage, lib, fetchPypi, numpy, pydantic, pint,
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networkx, pytestrunner, pytestcov, pytest
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} :
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buildPythonPackage rec {
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pname = "qcelemental";
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version = "0.20.0";
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checkInputs = [ pytestrunner pytestcov pytest ];
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propagatedBuildInputs = [ numpy pydantic pint networkx ];
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src = fetchPypi {
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inherit pname version;
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sha256 = "141vw36fmacj897q26kq2bl9l0d23lyqjfry6q46aa9087dcs7ni";
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};
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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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platforms = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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