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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-03-06 03:18:59
- venchint
- Member
- Registered: 2021-12-27
- Posts: 2
OpenMolcas output file parser / extractor
Hello! We've been working on a side project that automatically parses output file information from OpenMolacs into Python object to make it easier to analyze a large set of calculations and avoid using bash scripts.
We're interested in what peoples thoughts are on the project and if anyone would be interested in helping expand the project.
For our personal use case we can easily analyze 100s of calculations and use matplotlib to automatically plot all our data which has saved tremendous amount of time when analyzing calculation results.
Check out the project here https://github.com/sdonglab/molextract
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