qcopt 0.1.0__py3-none-any.whl
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- qcopt/__init__.py +28 -0
- qcopt/algorithms.py +802 -0
- qcopt/api.py +339 -0
- qcopt/codec.py +96 -0
- qcopt/constraints.py +131 -0
- qcopt/coordinates.py +204 -0
- qcopt/driver.py +310 -0
- qcopt/evaluators.py +388 -0
- qcopt/geometry.py +111 -0
- qcopt/hessians.py +206 -0
- qcopt/internal.py +748 -0
- qcopt/keywords.py +202 -0
- qcopt/primitives.py +113 -0
- qcopt/py.typed +0 -0
- qcopt/space.py +108 -0
- qcopt/steps.py +219 -0
- qcopt/vibrations.py +78 -0
- qcopt-0.1.0.dist-info/METADATA +122 -0
- qcopt-0.1.0.dist-info/RECORD +22 -0
- qcopt-0.1.0.dist-info/WHEEL +4 -0
- qcopt-0.1.0.dist-info/entry_points.txt +2 -0
- qcopt-0.1.0.dist-info/licenses/LICENSE +21 -0
qcopt/__init__.py
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"""qcopt: minimizations, transition-state searches, and IRCs returning qcdata results."""
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from .api import find_ts, irc, minimize, run
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from .driver import Answer, Ask, Request, TaskContext, drive
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from .evaluators import AxtbEvaluator, ComputeEvaluator, FunctionEvaluator
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from .keywords import Constraints, Convergence, IRCKeywords, OptimizationKeywords
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from .vibrations import Frequencies, frequencies
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__all__ = [
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"Answer",
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"Ask",
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"AxtbEvaluator",
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"ComputeEvaluator",
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"Constraints",
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"Convergence",
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"Frequencies",
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"FunctionEvaluator",
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"IRCKeywords",
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"OptimizationKeywords",
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"Request",
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"TaskContext",
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"drive",
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"find_ts",
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"frequencies",
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"irc",
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"minimize",
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"run",
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]
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