49 lines
887 B
Nix
49 lines
887 B
Nix
{ 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 = "0.29.0";
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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-cIfX9MpRMXtBfLKHKTzCLkv31fBIyanTQHEs8hHk7aQ=";
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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 = [
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pytestCheckHook
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];
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pythonImportsCheck = [
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"qcengine"
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];
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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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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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