Release candidate for first stable OpenFE release
What's Changed
- Fix sing file installer by @mikemhenry in #667
- Protocol to run plain MD simulations by @hannahbaumann in #516
- Set cache to expire after a day by @mikemhenry in #676
- Remove flatten torsions from HTF by @IAlibay in #684
- Expand water virtual site tests by @IAlibay in #680
- Fix barostat frequency passing by @IAlibay in #669
- Properly set the cutoff distance in HTF nonbonded forces by @IAlibay in #675
- Add cookbook entry for user charges by @IAlibay in #687
- Tokenizable atom mappers by @richardjgowers in #690
- Add devtools for json results generation + replace old ones by @IAlibay in #691
- updates to some code & tests following upstream changes by @richardjgowers in #696
- Adding LambdaSettings object for AFE by @hannahbaumann in #681
- Fix typo in README by @mattwthompson in #698
- Renaming and moving some of the protocol settings by @hannahbaumann in #689
- Solvation settings prep by @IAlibay in #695
- Switch settings input to protocol units to creating protocol itself. by @IAlibay in #700
- consequences of gufe #260 change by @richardjgowers in #666
- Fix devtools for #666 changes by @IAlibay in #707
- Add base partial charge setting things by @IAlibay in #706
- Fix checkpointing by @IAlibay in #719
- Add try/except for forward_backward analysis by @hannahbaumann in #721
- fixup scope of try/except around forward/backwards analysis by @richardjgowers in #724
- Add charge backends by @IAlibay in #598
- Doc drive 2 by @richardjgowers in #725
- Changelog automation by @mikemhenry in #728
- Change some MD settings by @hannahbaumann in #729
- Add MD equilibration for AFE calculations by @IAlibay in #720
- Create OutputSettings baseclass by @hannahbaumann in #732
- Change default settings lambda_restraints by @hannahbaumann in #735
New Contributors
- @mattwthompson made their first contribution in #698
Full Changelog: v0.15.0...v1.0.0rc0