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22 Open 4 Closed
22 Open 4 Closed
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Issues list

refactor HTF softcore_LJ to understand literals instead of bools enhancement New feature or request
#42 opened Mar 24, 2024 by ijpulidos
[NEQCycling] User defined LocalEnergyMinimizer steps
#41 opened Mar 19, 2024 by IAlibay
Protocols inputs to Units instead of using Settings
#40 opened Mar 13, 2024 by ijpulidos
Enable settings for choosing partial charge generation method
#39 opened Mar 13, 2024 by ijpulidos
Setup Unit should work with different integrators enhancement New feature or request
#36 opened Mar 9, 2024 by ijpulidos 0.1.2
Integrate code formatting pre-commit hooks in CI enhancement New feature or request
#34 opened Mar 6, 2024 by ijpulidos
@ijpulidos
Changes to support openfe 1.0, gufe 1.0
#31 opened Mar 5, 2024 by dotsdl 0.1.0 release
1
2
Not requiring perses for testing hybrid topology implementation enhancement New feature or request testing
#30 opened Feb 29, 2024 by ijpulidos
Miscellaneous HTF improvements enhancement New feature or request
#29 opened Feb 27, 2024 by ijpulidos
1
Protocol : Times Square Sampling component-protocol
#25 opened Jan 31, 2024 by dotsdl
Migrate openmm specific settings from upstream
#22 opened Dec 13, 2023 by ijpulidos 0.1.0 release
Add self-hosted GPU workflow in CI testing
#21 opened Dec 7, 2023 by ijpulidos
@mikemhenry
Include support for charge changing transformations enhancement New feature or request
#19 opened Dec 5, 2023 by ijpulidos 0.1.0 release
@ijpulidos
Add duecredit support
#18 opened Dec 4, 2023 by IAlibay
Add user selection of charge backends
#17 opened Nov 28, 2023 by IAlibay
Implement ATM protocol
#15 opened Nov 28, 2023 by ijpulidos
Support pydantic 2
#14 opened Nov 28, 2023 by ijpulidos 0.1.0 release
@ijpulidos
1
Integrate REST capable HTF from perses into FEflow
#8 opened Nov 6, 2023 by ijpulidos
1
Protein mutation protocol implementation
#7 opened Oct 19, 2023 by ijpulidos
2
Alchemical settings migration
#6 opened Oct 13, 2023 by ijpulidos
Extend protocols results with helpful quantities for analysis
#5 opened Oct 10, 2023 by ijpulidos
2 tasks
2
Add extends support to the NonEquilibriumCyclingProtocol
#2 opened Sep 27, 2023 by dotsdl
1
@ianmkenney
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