65 lines
1.1 KiB
Nix
65 lines
1.1 KiB
Nix
{
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lib,
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buildPythonPackage,
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fetchPypi,
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ipykernel,
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msgpack,
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networkx,
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nglview,
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numpy,
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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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pyyaml,
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qcelemental,
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scipy,
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setuptools,
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}:
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buildPythonPackage rec {
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pname = "qcengine";
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version = "0.33.0";
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pyproject = true;
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src = fetchPypi {
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inherit pname version;
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hash = "sha256-Ute8puO2qc679ttZgzQRnVO8OuBmYnqLT3y7faHpRgA=";
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};
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build-system = [ setuptools ];
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dependencies = [
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msgpack
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numpy
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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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];
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optional-dependencies = {
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align = [
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networkx
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scipy
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];
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viz = [
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ipykernel
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nglview
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];
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};
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nativeCheckInputs = [ pytestCheckHook ] ++ lib.flatten (builtins.attrValues optional-dependencies);
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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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homepage = "https://molssi.github.io/QCElemental/";
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license = licenses.bsd3;
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maintainers = with maintainers; [ sheepforce ];
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mainProgram = "qcengine";
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};
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}
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