You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
"In practice, I think people are going to have a hard time passing in the chem_info dict and find this to be a pain to use. While flexible, normally you have a dataset of 1000 compounds and don't want to manually construct a dictionary of all possible species to some value like electronegativity.
It might be better if this was able to easily work with an "AbstractData" class instead, since those already have a bunch of built-in dictionaries for various properties. Or, some easy way for the user to leverage those classes rather than construct the dictionary themselves.
Or, maybe instead AbstractData itself could implement a method that turns its properties into a dictionary. That way you could do PymatgenData.dict_output("X") that will turn all the PymatgenData electronegativities to a dictionary format."
The text was updated successfully, but these errors were encountered:
Referring here to a comment by @computron in PR #250:
"In practice, I think people are going to have a hard time passing in the chem_info dict and find this to be a pain to use. While flexible, normally you have a dataset of 1000 compounds and don't want to manually construct a dictionary of all possible species to some value like electronegativity.
It might be better if this was able to easily work with an "AbstractData" class instead, since those already have a bunch of built-in dictionaries for various properties. Or, some easy way for the user to leverage those classes rather than construct the dictionary themselves.
Or, maybe instead AbstractData itself could implement a method that turns its properties into a dictionary. That way you could do PymatgenData.dict_output("X") that will turn all the PymatgenData electronegativities to a dictionary format."
The text was updated successfully, but these errors were encountered: