choderalab feflow issues

choderalab / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

MIT License

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issues

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[pre-commit.ci] pre-commit autoupdate

#52 pre-commit-ci[bot] opened 4 days ago
0
Stabilize settings before release

#51 ijpulidos opened 4 days ago
0
Allow passing a `json` file for forcefield parameters cache

#50 ijpulidos opened 1 week ago
1
Charge handling -- Partial charges settings and charge transformation support

#49 ijpulidos opened 3 weeks ago
4
Test against lastest OpenFF release instead of GAFF

#48 ijpulidos opened 1 month ago
0
Allow for partial charge method setting specification

#47 ijpulidos opened 1 month ago
4
[DNM] Feature noneq cycling extends

#46 mikemhenry opened 2 months ago
1
[WIP] Changes needed in support of `alchemiscale-fah`

#45 dotsdl opened 2 months ago
2
Enable extending NonEquilibriumCyclingProtocols

#44 ianmkenney opened 2 months ago
9
[pre-commit.ci] pre-commit autoupdate

#43 pre-commit-ci[bot] closed 2 months ago
0
refactor HTF `softcore_LJ` to understand literals instead of bools

#42 ijpulidos opened 3 months ago
0
[NEQCycling] User defined LocalEnergyMinimizer steps

#41 IAlibay opened 3 months ago
0
Protocols inputs to Units instead of using `Settings`

#40 ijpulidos opened 3 months ago
0
Enable settings for choosing partial charge generation method

#39 ijpulidos opened 3 months ago
0
Support version 1.0 for openfe and gufe

#38 ijpulidos closed 4 weeks ago
7
added .git-blame-ignore-revs to make git blame better

#37 mikemhenry closed 3 months ago
3
Setup Unit should work with different integrators

#36 ijpulidos opened 3 months ago
0
Adding pre-commit-ci

#35 ijpulidos closed 3 months ago
3
Integrate code formatting pre-commit hooks in CI

#34 ijpulidos opened 4 months ago
0
[WIP] update for OFE 1.0rc0

#33 IAlibay closed 2 months ago
1
Migrate tests for "new" HTF features

#32 IAlibay closed 3 months ago
2
Changes to support `openfe` 1.0, `gufe` 1.0

#31 dotsdl opened 4 months ago
2
Not requiring perses for testing hybrid topology implementation

#30 ijpulidos opened 4 months ago
0
Miscellaneous HTF improvements

#29 ijpulidos opened 4 months ago
1
port openfe version of LambdaProtocol into feflow

#28 richardjgowers closed 4 months ago
0
port test for HTF r_cutoff bug

#27 richardjgowers closed 4 months ago
1
Htf migration openfe patches

#26 richardjgowers closed 4 months ago
0
Protocol : Times Square Sampling

#25 dotsdl opened 5 months ago
0
HTF migration

#24 ijpulidos closed 3 months ago
2
Update system creation to allow for setting barostat frequency

#23 IAlibay closed 1 month ago
0
Migrate openmm specific settings from upstream

#22 ijpulidos opened 6 months ago
0
Add self-hosted GPU workflow in CI

#21 ijpulidos opened 7 months ago
0
WIP -- testing common small molecule transformations

#20 ijpulidos opened 7 months ago
0
Include support for charge changing transformations

#19 ijpulidos opened 7 months ago
0
Add duecredit support

#18 IAlibay opened 7 months ago
0
Add user selection of charge backends

#17 IAlibay opened 7 months ago
0
[WIP] Settings model with both pydantic 1 and 2 support

#16 ijpulidos opened 7 months ago
1
Implement ATM protocol

#15 ijpulidos opened 7 months ago
0
Support pydantic 2

#14 ijpulidos opened 7 months ago
1
Support openfe 0.14

#13 ijpulidos closed 7 months ago
6
Remove defaults from test_env.yaml

#12 mikemhenry closed 7 months ago
1
Support openfe 0.14

#11 ijpulidos closed 7 months ago
0
Cleaning imports and adding dependencies

#10 ijpulidos closed 7 months ago
2
Clean up deps before conda-forge release

#9 mikemhenry closed 7 months ago
0
Integrate REST capable HTF from perses into FEflow

#8 ijpulidos opened 8 months ago
1
Protein mutation protocol implementation

#7 ijpulidos opened 8 months ago
2
Alchemical settings migration

#6 ijpulidos opened 8 months ago
0
Extend protocols results with helpful quantities for analysis

#5 ijpulidos opened 8 months ago
2
NEq cycling rebase

#4 ijpulidos closed 8 months ago
3
Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingProtocol

#3 dotsdl closed 8 months ago
4