PyFrag

PyFrag 2019 resolves three main challenges associated with the automatized computational exploration of reaction mechanisms: 1) the management of multiple parallel calculations to automatically find a reaction path; 2) the monitoring of the entire computational process along with the extraction and plotting of relevant information from large amounts of data; and 3) the analysis and presentation of these data in a clear and informative way. This module provides the Activation Strain Analysis (ASA) Module of PyFrag 2019

homepage: https://pyfragdocument.readthedocs.io/en/latest/includeme.html

version	versionsuffix	toolchain
2019-20220216	-ASA	intel/2020b
2023-dev.20240220	-ASA	intel/2022a

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