What's Changed
- Fix the number of production steps being used by @IAlibay in #141
- change Lomap atom mapper to default to threed=True by @richardjgowers in #143
- Mapping distance by @richardjgowers in #145
- added check for element changes in openmm rbfe protocol by @richardjgowers in #146
- Visualization align mapped mols to eachother by @RiesBen in #148
- WIP: Perses atom mappers by @RiesBen in #147
- Add lower pin for lomap2 in environment yaml file by @IAlibay in #157
- Fixes the openmm rbfe protocol by @IAlibay in #159
- Fix rms tolerance check by @IAlibay in #161
- 154 add test for persesmapper not finding a mapping by @RiesBen in #158
- Add vacuum support for relative ligand transform by @IAlibay in #160
- Fix tests by @richardjgowers in #163
- remove py 3.8 from CI by @richardjgowers in #162
- Remove universal bdist_wheel in setup.cfg by @IAlibay in #165
- Fix to json by @richardjgowers in #168
- Add sams and independent samplers to equil RBFE protocol by @IAlibay in #125
- Using gufe protocols by @richardjgowers in #142
- Make dry run return true, add basepath by @IAlibay in #186
- Fix
results_clsattribute name by @IAlibay in #188 - Fix result_cls again by @IAlibay in #189
- fix gathering of protocol results by @IAlibay in #191
- Make unit close reporter at end of simulation by @IAlibay in #190
- some mock based tests by @richardjgowers in #193
- quickrun CLI command by @dwhswenson in #171
- pin dependencies for release by @richardjgowers in #194
- Optional codecov failures by @IAlibay in #196
- Atom mapping tests by @richardjgowers in #198
- add logo badge by @richardjgowers in #197
- Expose loaders in CLI by @dwhswenson in #200
- [DOCS] Add quickrun command docs by @dwhswenson in #202
- Are we there yet? The py310 edition by @IAlibay in #185
- squashed a bug in mapping repr by @richardjgowers in #207
- [DOCS] Fixing RTD by @dwhswenson in #204
- fix gufe API usage in _create; move setup/methods -> protocols/ by @richardjgowers in #211
- [DOCS] Add dumping_transformation by @dwhswenson in #210
- [Docs] Installation info by @dwhswenson in #212
- [WIP] quickrun should error if a unit errors by @dwhswenson in #209
- Finish quickrun error handling by @dwhswenson in #215
- Pin to 0.4 gufe series for release by @richardjgowers in #216
New Contributors
Full Changelog: v0.3...v0.4