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Changelog

0.2.12 (2020-12-16)

Miscellaneous

  • pin matminer version furhter (70cc5a0)
  • removed one unused fingerprint (453a329)
  • testing caching of symmetry equivalent sites (91d046c)

0.2.11 (2020-12-15)

Miscellaneous

  • add option to get the feature names (93ba376)
  • add option to get the feature names (cac2b7f)

0.2.10 (2020-12-15)

Miscellaneous

  • lower ase version for aiida-lsmo compatibility (431b103)
  • more flexible requirements (8c89214)
  • more flexible requirements (b630e02)
  • more flexible requirements (051c5fe)
  • set log level to debug (4d9c836)

0.2.9 (2020-12-15)

Miscellaneous

  • add python 3.6 support back (c2278c7)
  • add python 3.6 support back (7fad64d)
  • add python 3.6 support back (84e4ea9)

0.2.8 (2020-12-11)

Bug Fixes

  • console script entry point names (eabafe3)

0.2.7 (2020-12-11)

Miscellaneous

  • changelog sections for release-please (e6cbb1c)

0.2.6 (2020-12-11)

Documentation

  • updated docs about the parsing tools (ebf850a)

0.2.5 (2020-12-11)

Documentation

  • fixing docstrings, mocking imports (da512c1)

0.2.4 (2020-12-11)

Documentation

  • updated docs about the parsing tools (08367f8)

0.2.3 (2020-12-11)

Documentation

v0.2.2 (2020-08-26)

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]

v0.2.1 (2020-07-31)

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]

v0.2.0-alpha (2019-12-09)

  • 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]

v0.2.0a1 (2019-11-05)

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]