Releases · OpenFreeEnergy/ExampleNotebooks

What's Changed

Update network example notebook by @dwhswenson in #30
*.nc in .gitignore by @dwhswenson in #38
update pins for v0.6 by @richardjgowers in #37
Update README.md by @richardjgowers in #32
Alchemicalnetwork tutorial by @richardjgowers in #42
CLI tutorial (markdown) by @dwhswenson in #50
[WIP] Update cli-tutorial.md by @mikemhenry in #52
Switch to tyk2 from p38 by @IAlibay in #53
Add RHFE Python tutorial by @dwhswenson in #56
Update MacOS runners so they exist by @dwhswenson in #58
Update CLI tutorial by @dwhswenson in #57
Switching tutorials over to RBFE by @dwhswenson in #59
RBFE tutorial: next revisions by @dwhswenson in #60
Make notebook transformations identical to CLI by @dwhswenson in #61
[WIP] Fixes for feedback by @dwhswenson in #62
Fix missing update to viewer => view by @dwhswenson in #63
update tutorial to mention complex of vacuum by @IAlibay in #65
Fix typos in cli_tutorial.md (#64) by @dwhswenson in #66
Update tutorial with more details on running. by @dwhswenson in #68
Add README to tutorial by @dwhswenson in #71
Fix bug in cli_tutorial.md by @mikemhenry in #73
Switch to colab by @mikemhenry in #69
Add notebook for plotting out free energies using Cinnabar v0.3 by @IAlibay in #78
Add notebook for creating AlchemicalNetworks from external files by @IAlibay in #79
Openfe 13 updates by @richardjgowers in #83
Showcase Notebook updates for OpenFE #538 by @Yoshanuikabundi in #81
Add dG obtaining code and showing how to shift the absolutes by @IAlibay in #86
Add notebooks for cookbook by @Yoshanuikabundi in #84
Adapt notebook to work with cinnabar 0.4 by @hannahbaumann in #88
Add cookbook entry for user charges by @IAlibay in #90
Update cli_tutorial.md for new gather options by @mikemhenry in #85
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #92
Add information about the settings flag to cli tutorial. by @RiesBen in #89
Add LOMAP network examples by @hannahbaumann in #98
Just testing table stuff - please ignore by @IAlibay in #116
Update README.md by @richardjgowers in #72
Add AHFE tutorial by @hannahbaumann in #100
Add tutorial for MD simulations by @hannahbaumann in #97
Fix for openfe docs rendering by @IAlibay in #120
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #121
Update cookbooks for openfe 1.0 by @IAlibay in #122
Add alchemical planners cookbook by @IAlibay in #124
Fix title rendering MD tutorial by @hannahbaumann in #127
Fix old showcase for 1.0 release by @hannahbaumann in #128
Polish up the RBFE CLI tutorial for 1.0 release by @jameseastwood in #137
Pin macos runner to v12 by @IAlibay in #134
Test openfe 1.0.0rc0 + refresh showcase by @mikemhenry in #99