Oximachine-featurizer

New

- Feat: increasing cutoff. \[Kevin\]

Changes

- Chore: preparing next release. \[Kevin\]
- Chore: reverse option should work as is_flag. \[Kevin\]
- Chore: adding reverse option for featurize many. \[Kevin\]
- Chore: changing default. \[Kevin\]
- Chore: updated exclude list. \[Kevin\]
- Chore: changing default. \[Kevin\]
- Chore: changing search cutoffs. \[Kevin\]
- Chore: changing search cutoffs. \[Kevin\]
- Chore: updated run_featurization_many. \[Kevin\]
- Chore: added changelog. \[Kevin\]
- Chore: fix in readme. \[Kevin\]

New

- Feat: rename package BREAKING CHANGE This change is needed to make
it easier to navigate between the different oximachine packages.
\[Kevin\]
- Featurization_many. \[Kevin\]
- Featurization_many. \[Kevin\]
- Featurization_many. \[Kevin\]
- Feat: moving exclude list to separate module. \[Kevin\]
- Feat: extending the list of excluded structures. \[Kevin\]
- Feat: adding option to parse negative oxidation states. \[Kevin\]

Changes

- Chore: update readme. \[Kevin\]
- Chore: completely dropping any previous python 2 support imports.
\[Kevin\]
- Chore: completely dropping any previous python 2 support imports.
\[Kevin\]
- Chore: updating readme and hopefully fixing failing test. \[Kevin\]
- Chore: updated tests. \[Kevin\]
- Chore: performance improvements in featurization. \[Kevin\]
- Chore: lower logging level. \[Kevin\]
- Chore: catch warning, make outdir. \[Kevin\]
- Chore: using versioneer. \[Kevin\]
- Chore: updated readme. \[Kevin\]
- Chore: cleaned up repo. \[Kevin\]
- Chore: cleaned up repo. \[Kevin\]
- Chore: updating precommit, simplyfing dependencies. \[Kevin\]
- Chore: updating precommit, simplyfing dependencies. \[Kevin\]
- Chore: updating precommit, simplyfing dependencies. \[Kevin\]
- Chore: updating precommit, simplyfing dependencies. \[Kevin\]
- Chore: introduced timeout for featurization. \[Kevin\]
- Chore: introduced timeout for featurization. \[Kevin\]
- Chore: introduced timeout for featurization. \[Kevin\]
- Chore: introduced timeout for featurization. \[Kevin\]
- Chore: fixing dependencies. \[Kevin\]
- Chore: working with oxidation state 0. \[kjappelbaum\]

Fix

- Vesion fixed. \[Kevin\]
- Missing import. \[Kevin\]
- Hopefully tests no longer fail. \[Kevin\]
- Hopefully tests no longer fail. \[Kevin\]
- Hopefully tests no longer fail. \[Kevin\]
- Parsing returns no np.nan in case there is a metal with no oxidation
state. \[Kevin\]
- Exclude module. \[Kevin\]
- Fixing typo in readme. \[Kevin\]
- Fixing typo in comment. \[Kevin\]
- Fixing typo in comment. \[Kevin\]

Other

- Really dirty, hardcoded timeout as passing the instance timeout
variable to the decorator is quite nasty. \[Kevin\]
- Really dirty, hardcoded timeout as passing the instance timeout
variable to the decorator is quite nasty. \[Kevin\]
- Really dirty, hardcoded timeout as passing the instance timeout
variable to the decorator is quite nasty. \[Kevin\]
- Really dirty, hardcoded timeout as passing the instance timeout
variable to the decorator is quite nasty. \[Kevin\]
- Adding note about metal centers to Readme. \[Kevin\]
- Adding example explanation in readme. \[Kevin\]
- Adding example notebook. \[Kevin\]
- Updating readme. \[Kevin\]
- Updating readme. \[Kevin\]
- Updating readme. \[Kevin\]
- Updating readme. \[Kevin\]
- Changing license to GPL. \[Kevin\]
- Should be python 3.5 compatible now. \[Kevin\]
- Partially removing f strings for python3.5. \[Kevin\]
- Python 3.5. \[Kevin\]
- Python 3.5. \[Kevin\]
- Return also featurenames. \[Kevin\]
- Adding return_features function. \[Kevin\]
- Clean up repo. \[Kevin\]
- Adding zenodo badge. \[Kevin\]

Fix

- Fixed bug in feature names. \[kjappelbaum\]
- Fixed bug in feature names. \[kjappelbaum\]
- Fixed bug in feature names. \[kjappelbaum\]
- Fix slicing. \[kjappelbaum\]
- Fix outpath feature names. \[kjappelbaum\]

Other

- Starting cleaning. \[kjappelbaum\]
- Added merging scripts, fixing errors in MP mining script. \[Kevin\]
- Cleaning after linting, part 1. \[Kevin\]
- New featurization version. \[Kevin Jablonka\]
- Adding old_format mode. \[kjappelbaum\]
- Backwards incompatbile changes in featruization and feature
collection as old featurization only considered one metal site per
structure. \[kjappelbaum\]
- Ward prd -\> ward prb. \[kjappelbaum\]
- Adding random column option. \[kjappelbaum\]
- Adding random column option. \[kjappelbaum\]
- Adding random column option. \[kjappelbaum\]
- Exclude oxidation state 7. \[kjappelbaum\]
- Row/column features. \[kjappelbaum\]
- Row/column features. \[kjappelbaum\]
- Excluding oxidation state 7 case. \[kjappelbaum\]
- Float and not int \... \[kjappelbaum\]
- Datatype percentage must be str. \[kjappelbaum\]
- Drop duplicates via str. \[kjappelbaum\]
- Print df for debugging. \[kjappelbaum\]
- Print df for debugging. \[kjappelbaum\]
- Print df for debugging. \[kjappelbaum\]
- Print df for debugging. \[kjappelbaum\]
- Holdout option in runscript. \[kjappelbaum\]
- Updated featurecollector with ability for holdout set.
\[kjappelbaum\]
- Do not add cases where featurization failed. \[kjappelbaum\]
- Add feature class selection as CLI argument. \[kjappelbaum\]
- Exclude more. \[kjappelbaum\]
- Added feature collection runscript. \[kjappelbaum\]
- Ready for featurization. \[kjappelbaum\]
- Added some logging statements. \[kjappelbaum\]
- Added enviornment file. \[kjappelbaum\]
- Adding cluster runscript. \[kjappelbaum\]
- Added docs. \[Kevin Jablonka\]
- Cleaning code. \[Kevin Jablonka\]
- Adding tests. \[Kevin Jablonka\]
- \[WIP\] featurization. \[kjappelbaum\]
- Adding more parser tests. \[Kevin Jablonka\]
- Mining code. \[kjappelbaum\]
- \[WIP\] Distribution analysis: Run mining on MOF subset, now run
reference on all structures. \[kjappelbaum\]
- \[WIP\] Distribution analysis: Run mining on MOF subset, now run
reference on all structures. \[kjappelbaum\]
- Preparing parse run. \[kjappelbaum\]
- Passed tests. \[kjappelbaum\]
- Initial commit. \[kjappelbaum\]
- Initial commit. \[Kevin\]

- Installation workaround. \[Kevin\]
- Installation workaround. \[Kevin\]
- Cleaning repo. \[Kevin\]
- Cleaning repo. \[Kevin\]
- Cleaning repo. \[Kevin\]
- Cleaning repo. \[Kevin\]
- Cleaning repo. \[Kevin\]
- Cleaning repo. \[Kevin\]
- Cleaning repo. \[Kevin\]
- Create pythonpackage.yml. \[Kevin Jablonka\]
- Cleaning up repo. \[Kevin\]