A package that help analyze PQ energy and parameter output.

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  • License: MIT License
  • Author: Josef M. Gallmetzer
  • Requires: Python >=3.10
  • Provides-Extra: test
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Project description

CI codecov License: MIT

PQEnalyzer

Energy and Parameter Analyzer for Molecular Dynamic Trajectories - PQ

Installation

Install with pip:

pip install PQEnalyzer

Usage

Open the GUI by calling the PQEnalyzer via the CLI and supplying a .en file from the PQ trajectory:

pqenalyzer pq_output.en

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for JMGallmetzer from gravatar.com JMGallmetzer

Unverified details

These details have not been verified by PyPI
Meta
  • License: MIT License
  • Author: Josef M. Gallmetzer
  • Requires: Python >=3.10
  • Provides-Extra: test
Classifiers

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This version

0.7.0

0.6.2

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