0.1.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #52
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #53
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #54
• Update tooling by @mattwthompson in #58
• Add YAMMBS-specific models by @mattwthompson in #51
• Add initial draft of output models by @mattwthompson in #59
• Update some automation/tooling by @mattwthompson in #64
• Increase test coverage by @mattwthompson in #63
• Run type-checking by @mattwthompson in #60
• Add back plotting function back by @mattwthompson in #66
• Use Pydantic v2 API by @mattwthompson in #57
• Get Molecules from the database by @ntBre in #70
• Fixes #67 by @ntBre in #69
• Skip molecules with unassigned valence terms by @ntBre in #65
• Update getting started guide, example script by @mattwthompson in #68
• Merge models refactor trunk by @mattwthompson in #61
• Fix undefined stereo crash by @ntBre in #73

Full Changelog: 0.0.8...0.1.0

0.0.8

What's Changed

• Changed cached_result to be compatible with new QCPortal by @amcisaac in #40
• Update linters and tests for upstream changes by @mattwthompson in #47
• Make molecules from SMILES where possible by @mattwthompson in #46
• Filter results by moeity with Checkmol or SMIRKS/SMARTS by @mattwthompson in #44
• Always load cosmetic attributes by @mattwthompson in #49

Full Changelog: 0.0.7...0.0.8

0.0.7

What's Changed

• Fix inchi_key scoping, add back to minimization models by @mattwthompson in #35

Full Changelog: 0.0.6...0.0.7

0.0.6

What's Changed

• Rename project to YAMMBS by @mattwthompson in #32
• Add dependabot, update CI matrix by @mattwthompson in #33
• Clear conformers before adding ones for analysis by @mattwthompson in #29
• Use defaults of LocalEnergyMinimizer.minimize by @mattwthompson in #31

Full Changelog: 0.0.5...0.0.6

0.0.5

What's Changed

• Use index of QM minimum energy as MM reference point by @mattwthompson in #25
• Cache OptimizationResultCollection.to_records calls by @ntBre in #24
• Use only Pydantic v2 in installation by @mattwthompson in #26
• Improve performance by @ntBre in #21
• Remove some unused functions, attributes, logic by @mattwthompson in #27

Full Changelog: 0.0.4...0.0.5

0.0.4

What's Changed

• Cache loading of force fields by @mattwthompson in #20

Full Changelog: 0.0.3...0.0.4

0.0.3

What's Changed

• Add ICRMSD.to_csv by @mattwthompson in #18
• Fix possible typo in ordering by @mattwthompson in #17

Full Changelog: 0.0.2...0.0.3

0.0.2

What's Changed

• Add internal coordinate RMSD method by @mattwthompson in #15

Full Changelog: 0.0.1...0.0.2

0.0.1

What's Changed

• Add record helpers by @mattwthompson in #13

Full Changelog: 0.0.0...0.0.1

0.0.0

This marks the first tagged (pre-)release of ibstore.

What's Changed

• Update minimization modules by @mattwthompson in #1
• Use molecule.conformers[0] directly by @ntBre in #2
• Pass chunksize to imap and avoid intermediate dict by @ntBre in #4
• Add lookups by molecule and QCArchive ID by @mattwthompson in #5
• Allow using espaloma as a force field by @ntBre in #6
• Skip isomorphism check by default by @mattwthompson in #8
• Sort getters by QCArchive ID by @mattwthompson in #11
• Use new QCArchive APIs by @mattwthompson in #12

New Contributors

• @mattwthompson made their first contribution in #1
• @ntBre made their first contribution in #2

Full Changelog: https://github.com/mattwthompson/ib/commits/0.0.0