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I refactored some parts of the lobster workflow to make it cleaner.
additional_static...
topreconverge_static...
so that it is consistent throughout all parts of the code.bulk_relax
to justrelax
because bulk is only really needed when you're doing defects/strains etc.additional_fields
option to be consistent to with how additional fields is used in the other schemas. This is mainly a way to store additional information in the schema. I added a new optionstore_lso_dos
for specific storing of the DOS as it seemed that this was the only additional file supported.icohplist_path.exists() and cohpcar_path.exists() and charge_path.exists()
as struct and describe wouldn't be defined.@JaGeo please could you have a look over and let me know if this is all ok?