v1.0.0rc0

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