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Issues list

CalledProcessError: 9 bug Something isn't working
#854 opened May 17, 2024 by raitis-b
1
raise a warning if a user supplies an unsupported key in a settings yaml
#852 opened May 14, 2024 by mikemhenry
Using customized force field for small molecules
#851 opened May 10, 2024 by wenchangzhou-qtx
8
[docs] find new home for OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb example
#849 opened May 6, 2024 by mikemhenry
Get macos-12+, including osx-arm64 (i.e. macos-latest) runners working in CI
#842 opened Apr 25, 2024 by IAlibay
@mikemhenry
1
Add a warning/note in the setup that protein inputs may need to be equilibrated before running RBFE?
#836 opened Apr 19, 2024 by hannahbaumann
1
Frequent "Should have \sum_n W_nk = 1" errors in analysis
#833 opened Apr 18, 2024 by tlhr
4
Solvent padding description documentation Improvements or additions to documentation
#827 opened Apr 15, 2024 by mattwthompson
3
Request: AMD HIP Platform Support
#826 opened Apr 15, 2024 by HiteSit
@mikemhenry
9
TestOFECommandPlugin sometimes randomly fails bug Something isn't working priority:low
#825 opened Apr 15, 2024 by richardjgowers
2
[enchancement] always write out a PDB of the system that has all atoms present
#820 opened Apr 9, 2024 by IAlibay
Add cookbook for gathering results using the Python API
#813 opened Apr 5, 2024 by IAlibay
Switching function of mainline OpenFF force fields not used
#810 opened Apr 4, 2024 by mattwthompson
1
Non-bonded cutoffs of mainline OpenFF force fields not used
#809 opened Apr 4, 2024 by mattwthompson
4
User Guide: CLI interface: move to simulation setup 1.0docdrive
#804 opened Apr 3, 2024 by IAlibay
User Guide: Working with networks of results page: gather & cinnabar tutorial 1.0docdrive
#803 opened Apr 3, 2024 by IAlibay
@richardjgowers
Lower priority: User guide: making quickrun run with slurm as a cookbook 1.0docdrive
#802 opened Apr 3, 2024 by IAlibay
@mikemhenry
cli: plan afe-network command
#799 opened Apr 3, 2024 by richardjgowers
cli: plan-md command
#798 opened Apr 3, 2024 by richardjgowers
[docs] + [cli] openfe atommapping
#796 opened Apr 3, 2024 by IAlibay
3
[docs] Title headings don't allow for easy differentiation
#795 opened Apr 3, 2024 by IAlibay
userguide: detailed multistate and structural analysis pages 1.0docdrive
#792 opened Apr 2, 2024 by IAlibay
@richardjgowers
1
Improving userguide introduction
#788 opened Apr 2, 2024 by IAlibay
MD Protocol simulation setup page
#777 opened Mar 26, 2024 by IAlibay
@IAlibay
IntegratorSettings don't all apply to the MD Protocol
#774 opened Mar 20, 2024 by IAlibay
2
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