Releases: openforcefield/yammbs
Releases · openforcefield/yammbs
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