Pymopac

Latest version: v1.0

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1.0

What's Changed
For users? Not much. There is now automatic parsing of .aux files into `MopacOutput.auxDict`, which covers values without a custom parser.

In the backend, we cleaned up the class structure. New parsers can be made from `BaseParser` and integrated seamlessly into Output objects.

**Full Changelog**: https://github.com/Acetylsalicylsaeure/pymopac/compare/v0.3...v1.0

0.3

- Basic parsing for the most basic headers
- plotting

0.2

sets up a basic Input Output pipeline

able to run MOPAC calculations on SMILES strings and rdkit Mol objects, just returns .out file as string

0.1

release to test publishing, no functionality _yet_

Links

Releases

Has known vulnerabilities

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