v0.6.0

What's Changed

• combined compositional and structural validity with precomputed train/test values by @sgbaird in #57

Full Changelog: v0.5.2...v0.6.0

What's Changed

Since this is the first release, here are all the changes since v0.1.0:

• add badges by @sgbaird in #11
• custom tqdm aware of Colab and verbose kwarg, rename record fn by @sgbaird in #12
• Non verbose test by @sgbaird in #13
• duplicity property error checking by @sgbaird in #14
• Cleanup notebook by @sgbaird in #15
• recorded_metrics as a dict instead of list by @sgbaird in #16
• remove smact, hydra-core, torch, and torch-geometric by @sgbaird in #17
• divide by 2 was incorrect, fixed normalization by num possible by @sgbaird in #18
• Create matbench_genmetrics_basic.py by @sgbaird in #24
• remove redundant calculations for single set pairwise distances by @sgbaird in #25
• store GenMetrics for each fold by @sgbaird in #26
• remove dangling CDVAE files by @sgbaird in #27
• fix: normalize similarity by num_gen instead of num_test, improve tests by @sgbaird in #28
• add fixed benchmarks (10, 100, 1000, 10000) and update README by @sgbaird in #30
• sphinx_rtd_theme and various extensions by @sgbaird in #32
• replace USER with sparks-baird for coveralls by @sgbaird in #33
• badges, buttons, and index page description by @sgbaird in #34
• output is for MPTSMetrics10, mention debug intention by @sgbaird in #35
• doc improvements by @sgbaird in #36
• Merge pull request #36 from sparks-baird/docs by @sgbaird in #37
• remove >>> without RHS by @sgbaird in #40
• matching helper functions (StructureMatcher and CDVAE versions) by @sgbaird in #41
• change to absolute gh link instead of relative by @sgbaird in #42
• change to direct download link by @sgbaird in #43
• verbosity, nix oxidation state decoration for speed, logging by @sgbaird in #46
• add verbosity back in and remove calculation of oxidation states by @sgbaird in #45
• add link to issue 44 clarifying validity score by @sgbaird in #48
• implement fingerprint functionality by @sgbaird in #47
• test the partial failure code by @sgbaird in #51
• pull the data loading out of the featurizer to fix bug by @sgbaird in #52
• touch-up verbosity by @sgbaird in #53
• combined compositional and structural validity with precomputed train/test values by @sgbaird in #57

Full Changelog: v0.1.0...v0.6.0