General parser adf - Githubissues

exa-analytics / exatomic

A unified platform for theoretical and computational chemists

https://exa-analytics.github.io/exatomic

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General parser adf #262

Closed herbertludowieg closed 2 years ago

herbertludowieg commented 2 years ago

New implementations:

Parsing methods for new AMS driver
Separated the NMR parsing methods from the general ADF class
Generalized output parsing class for the entire ADF program package
Parsing methods for an ASCII TAPE21 file

Updates:

Updated all tests in test_output.py to reflect new changes

To do:

Add tests for the TAPE21 parser

Will close #261 and close #185.

herbertludowieg commented 2 years ago

Thanks! I can look into what's going on with the ipywidgets version. Should this be getting merged directly into master though, or just keep it as is for now?