pyrox.dev
lol
python313Packages.qcengine: refactor
+25
-8
+25
-8
pkgs/development/python-modules/qcengine/default.nix
+25
-8
pkgs/development/python-modules/qcengine/default.nix
···
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2
lib,
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3
buildPythonPackage,
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4
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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11
py-cpuinfo,
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pydantic,
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13
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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+
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 = "0.32.0";
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-
format = "setuptools";
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-
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-
disabled = pythonOlder "3.7";
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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-HvvWak7a2djF6wDJaHsBltaG1dTGbKH7wjsngO+fh2U=";
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};
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-
propagatedBuildInputs = [
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+
build-system = [ setuptools ];
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+
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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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-
msgpack
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];
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-
nativeCheckInputs = [ pytestCheckHook ];
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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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+
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+
nativeCheckInputs = [ pytestCheckHook ] ++ lib.flatten (builtins.attrValues optional-dependencies);
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pythonImportsCheck = [ "qcengine" ];
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