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216 Open 382 Closed
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Issues list

Adapt settings for new checkpoint frequency changes
#1309 opened May 29, 2025 by IAlibay
Create new test class for serialization tests or upstream to gufe?
#1308 opened May 28, 2025 by IAlibay
Add method to assign partial charges based on the FF definition.
#1301 opened May 26, 2025 by IAlibay
7
PlainMDProtocolUnit uses nc as the trajectory file path key but returns an XTC trajectory
#1300 opened May 24, 2025 by IAlibay v2.0.0
pin OpenFE_ExampleNotebooks
#1296 opened May 23, 2025 by atravitz 1.4.1
Migrate maestro prep information
#1293 opened May 23, 2025 by IAlibay
MD trajectory (when using the PlainMDProtocol) does not write final frame
#1291 opened May 23, 2025 by IAlibay
1
@mikemhenry @jthorton @hannahbaumann
1
Extending simulations
#1288 opened May 23, 2025 by chabi-fin
1
move konnektor-specific tests back to konnektor
#1283 opened May 21, 2025 by atravitz
add jq tips to docs
#1282 opened May 21, 2025 by atravitz
Docker build fails linking cudatoolkit
#1269 opened May 5, 2025 by ejjordan
@mikemhenry @atravitz
1
Simulation error with involving -OCH3 to -C#N
#1267 opened May 2, 2025 by Kamecs
@IAlibay @jthorton @hannahbaumann
7
docs build increments the version prematurely
#1261 opened Apr 29, 2025 by atravitz
cycle closure in OpenFE
#1257 opened Apr 27, 2025 by sattle-sattle
3
for disconnected graphs, apply MLE to largest connected subgraph cli command-line interface
#1252 opened Apr 24, 2025 by atravitz
@atravitz
improve rich table testing
#1251 opened Apr 24, 2025 by atravitz
NumPy 2.0 support
#1239 opened Apr 18, 2025 by IAlibay
2 of 7 tasks
6
Make sure we are not missing any deps in our feedstock
#1236 opened Apr 17, 2025 by mikemhenry
@mikemhenry
KeyError from topologyhelpers.py possibly caused by duplicate constraints
#1231 opened Apr 14, 2025 by BillSwope
7
zip test pdbs
#1224 opened Apr 3, 2025 by atravitz
1
@atravitz
Include custom restraints in the Relative Free Energy Protocol
#1223 opened Apr 2, 2025 by PabloNA97
2
SepTop optimization: Pre-equilibration in separate units
#1219 opened Mar 28, 2025 by hannahbaumann
cli gather: add alchemical_network.json awareness cli command-line interface usability
#1211 opened Mar 25, 2025 by atravitz v1.5.0
@atravitz
add error pass-through when validating results jsons cli command-line interface
#1200 opened Mar 19, 2025 by atravitz
@atravitz
1
Issue using espaloma for small molecule forcefield bug Something isn't working triage
#1197 opened Mar 18, 2025 by chabi-fin
@mikemhenry
12
ProTip! What’s not been updated in a month: updated:<2025-04-29.