VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)
https://vlachosgroup.github.io/pMuTT/
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More relevant types for attributes #133

Open jonlym opened 4 years ago

jonlym commented 4 years ago

Upon reading the collections page, I realized some attributes could be updated:

Variable Old Type New Type Notes
pmutt.empirical.EmpiricalBase.elements | dict | Counter
pmutt.reaction.bep.BEP.elements | dict | Counter
pmutt.statmech.StatMech.elements | dict | Counter
pmutt.cantera._get_range_CTI.unique_headers | dict | default dict (list as the default_factory)
pmutt.io.chemkin.write_surf.cat_adsorbates | dict | default dict (list as the default_factory) May be easier to leave as dict since unique_cat_sites are identified using try/except block.
pmutt.io.omkm.write_yaml.phase_dict | dict | default dict (list as the default_factory)
pmutt.empirical.references.References.offset | dict | pandas.DataFrame
Output when using verbose=True for pmutt.statmech.StatMech.get_X | tuple | pandas.DataFrame