OpenFreeEnergy feflow issues

OpenFreeEnergy / 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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Test expected failing or unhandled cases

#96 ijpulidos closed 2 weeks ago
3
Convergence tests for protein mutation protocol

#95 ijpulidos closed 3 weeks ago
2
[pre-commit.ci] pre-commit autoupdate

#94 pre-commit-ci[bot] closed 1 month ago
0
[DNM] Test if openmm 8.2 beta works

#93 mikemhenry closed 1 month ago
1
Tests for capped AAs

#92 ijpulidos closed 1 month ago
3
Add tests for different solvent box types for NECycling Protocol

#91 IAlibay opened 1 month ago
0
Allow multiple mappings

#90 jthorton closed 1 month ago
4
`NonEquilibriumCyclingProtocol` does not expect multiple atom mappings

#89 jthorton closed 1 month ago
1
Fix the type hint for the force field settings

#88 jthorton closed 2 months ago
2
`NonEquilibriumCyclingSettings` can not be round tripped to JSON

#87 jthorton closed 2 months ago
0
Fix GPU CI

#86 IAlibay closed 2 months ago
2
[WIP] Fixing CI

#85 IAlibay closed 2 months ago
1
Update OEChem license decrypting

#84 IAlibay closed 2 months ago
0
Fail when multiple alchemical components are detected

#83 ijpulidos opened 2 months ago
0
Atom shifting mapping for protein mutations

#82 ijpulidos opened 2 months ago
0
Test insertion codes

#81 ijpulidos opened 2 months ago
3
Write some negative control tests (expected failures)

#80 ijpulidos closed 2 weeks ago
0
Test convergence for capped AAs mutation

#79 ijpulidos closed 3 weeks ago
2
Test capped AAs for protein mutation protocol

#78 ijpulidos closed 1 month ago
0
Refactor setup unit to work with protein mutation protocol

#77 IAlibay opened 2 months ago
2
Change handling of alchemical molecules away from "alchemical_small_molecules"

#76 IAlibay opened 2 months ago
0
Test cases for protein mutation protocol

#75 ijpulidos opened 2 months ago
0
Create a ProteinMapping subclass

#74 IAlibay opened 2 months ago
0
Allow for ProteinComponent as alchemical component

#73 IAlibay opened 2 months ago
0
Update SetupUnit phase detection

#72 IAlibay opened 2 months ago
0
Add duecredit

#71 IAlibay opened 2 months ago
0
NonEquilibrium switching protocol implementation

#70 ijpulidos opened 2 months ago
1
Support for different protein conformations in the protocol

#69 ijpulidos opened 2 months ago
1
Try to document where the protocols are useful in projects

#68 ijpulidos opened 2 months ago
0
Create test TestNonequilibriumCyclingProtocol that uses Gaussian random numbers to quickly generate analyzable test data

#67 jchodera opened 2 months ago
0
`NonEquilibriumCyclingProtocol` : Add ability to have multiple iterations/laps within a single `CycleUnit`?

#66 dotsdl opened 2 months ago
1
Implement NEq switching by transforming current NEq Cycling

#65 ijpulidos opened 2 months ago
0
Weekly gpu ci

#64 ijpulidos closed 2 months ago
0
Failing `test_unsampled_endstate_energies_GPU` test

#63 mikemhenry opened 2 months ago
0
add gpu ci

#62 mikemhenry closed 2 months ago
0
Add protein-ligand complex testing

#61 ijpulidos closed 3 months ago
1
Add ability to defer minimization from SetupUnit to CycleUnit(s)

#60 dotsdl closed 3 months ago
5
Remove perses references in docs

#59 ijpulidos closed 3 months ago
0
Initial quick support for pydantic 2 (>=1.10.17)

#58 ijpulidos closed 3 months ago
4
Release 0.1.0

#57 ijpulidos closed 3 months ago
0
Removing unnecessary file left from cookiecutter.

#56 ijpulidos closed 4 months ago
0
Validate systems, components and mapping when creating protocol

#55 ijpulidos opened 4 months ago
1
Add systems, components and mapping validation when creating a protocol

#54 ijpulidos opened 4 months ago
0
Protocol as inputs instead of settings

#53 IAlibay closed 4 months ago
1
[pre-commit.ci] pre-commit autoupdate

#52 pre-commit-ci[bot] closed 2 months ago
0
Stabilize settings before release

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

#50 ijpulidos opened 5 months ago
1
Charge handling -- Partial charges settings and charge transformation support

#49 ijpulidos closed 4 months ago
6
Test against lastest OpenFF release instead of GAFF

#48 ijpulidos opened 5 months ago
0
Allow for partial charge method setting specification

#47 ijpulidos closed 4 months ago
5