Usage and doc updates #88

AntObi · 2022-12-22T18:30:59Z

README.md has been updated to include badges which indicate the CI status, code style (black), PyPi version, dependencies status, and python versions compatible with SMACT
The classifiers in setup.py have been updated to mention the python versions and license for SMACT
Typing hints added in smact/_init__.py, oxidation_states.py and properties.py
Typing hints added in screening.py. smact_filter now outputs a list of namedtuples instead of a list of tuples
docstrings in doper.py have been updated
updated smact/dopant_prediction/__init__.py with a minimal description
Options are now available to determine how oxidation states are assigned to create smactStructures. They can be determined either using bond valence or using ICSD statistics.
Added a pull request template
Ran pre-commit on all files

AntObi added 18 commits December 22, 2022 16:03

Set line length in pyproject.toml

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Additional status badges on README.md

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updated classifiers in setup.py

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added typing hints and ran pre-commit

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typing hints, used namedtuple, ran pre-commit

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updated smact/dopant_prediction/__init__.py

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updated docstrings in doper.py

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ran pre-commit on all files

676dcbb

ran pre-commit to format files

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options for assigning oxidationstates in SP module

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created a pull request template

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updated conf.py

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updated docstrings in doper.py

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updated docs

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ran pre-commit on conf.py

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updated getting_started.rst

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updated screening.py

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updated docstrings in doper.py

5dc61e6

AntObi merged commit 98f4f2d into master Dec 22, 2022

AntObi deleted the usage-and-doc-updates branch December 22, 2022 19:07

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