47 lines
918 B
Nix
47 lines
918 B
Nix
{
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lib,
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buildPythonPackage,
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fetchPypi,
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psutil,
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py-cpuinfo,
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pydantic,
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pytestCheckHook,
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pythonOlder,
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pyyaml,
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qcelemental,
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msgpack,
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}:
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buildPythonPackage rec {
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pname = "qcengine";
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version = "0.30.0";
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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-umLTTbz0h+g2j2wZdioZ4cXwavfnBfbFg8BjKzW8z30=";
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};
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propagatedBuildInputs = [
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psutil
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py-cpuinfo
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pydantic
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pyyaml
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qcelemental
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msgpack
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];
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nativeCheckInputs = [ pytestCheckHook ];
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pythonImportsCheck = [ "qcengine" ];
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meta = with lib; {
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description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
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mainProgram = "qcengine";
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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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