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Add support for HREX and REST2 Build and test #267: Pull request #64 synchronize by lohedges
February 10, 2025 20:18 12s feature_repex
feature_repex
February 10, 2025 20:18 12s
Reset clock and perform conditional post-equilibration minimisation. Build and test #266: Commit 844c005 pushed by lohedges
February 10, 2025 20:18 15s feature_repex
feature_repex
February 10, 2025 20:18 15s
Add support for HREX and REST2 Build and test #263: Pull request #64 synchronize by lohedges
February 10, 2025 19:42 15s feature_repex
feature_repex
February 10, 2025 19:42 15s
Reset clock and perform conditional post-equilibration minimisation. Build and test #262: Commit 844c005 pushed by lohedges
February 10, 2025 19:41 9m 17s feature_repex
feature_repex
February 10, 2025 19:41 9m 17s
Add support for HREX and REST2 Build and test #261: Pull request #64 synchronize by lohedges
February 10, 2025 15:59 18s feature_repex
feature_repex
February 10, 2025 15:59 18s
Add missing equilibration_time option. Build and test #260: Commit d53782f pushed by lohedges
February 10, 2025 15:59 8m 30s feature_repex
feature_repex
February 10, 2025 15:59 8m 30s
Add support for HREX and REST2 Build and test #259: Pull request #64 opened by lohedges
February 10, 2025 15:29 19s feature_repex
feature_repex
February 10, 2025 15:29 19s
Add equilibration support to RepexRunner. Build and test #258: Commit dc4af0f pushed by lohedges
February 10, 2025 15:24 10m 52s feature_repex
feature_repex
February 10, 2025 15:24 10m 52s
Blacken. Build and test #257: Commit c2a230e pushed by lohedges
February 10, 2025 14:45 8m 22s feature_repex
feature_repex
February 10, 2025 14:45 8m 22s
Add basic tests for HREX/REST2 functionality. Build and test #256: Commit 3a53a18 pushed by lohedges
February 10, 2025 12:48 10m 19s feature_repex
feature_repex
February 10, 2025 12:48 10m 19s
Make ghost bonded term modifications optional. (Default True.) Build and test #255: Commit d0f1416 pushed by lohedges
February 10, 2025 09:34 8m 23s feature_repex
feature_repex
February 10, 2025 09:34 8m 23s
Adjust num_energy_neighbours to account for TI windows. Build and test #254: Commit b44102c pushed by lohedges
February 7, 2025 16:02 10m 43s feature_repex
feature_repex
February 7, 2025 16:02 10m 43s
Make sure final states are mixed. Build and test #253: Commit 998a3b9 pushed by lohedges
February 6, 2025 15:51 8m 22s feature_repex
feature_repex
February 6, 2025 15:51 8m 22s
No need to minimise when restarting repex. Build and test #252: Commit 3a31b25 pushed by lohedges
February 6, 2025 15:45 9m 31s feature_repex
feature_repex
February 6, 2025 15:45 9m 31s
Remove redundant code and pickle final dynamics cache state. Build and test #251: Commit 02f596e pushed by lohedges
February 6, 2025 13:41 8m 38s feature_repex
feature_repex
February 6, 2025 13:41 8m 38s
Add restart support for replica exchange simulations. Build and test #250: Commit 9bd08fb pushed by lohedges
February 6, 2025 13:19 9m 36s feature_repex
feature_repex
February 6, 2025 13:19 9m 36s
Tag alchemical ions with a property. Build and test #249: Commit 96dd86a pushed by lohedges
January 24, 2025 12:13 4m 23s feature_repex
feature_repex
January 24, 2025 12:13 4m 23s
Build and test Build and test #248: by lohedges
January 7, 2025 15:20 4m 54s feature_repex
feature_repex
January 7, 2025 15:20 4m 54s
Add functionality to save the repex swap acceptance matrix. Build and test #245: Commit 2f95b1f pushed by lohedges
November 19, 2024 14:57 8m 34s feature_repex
feature_repex
November 19, 2024 14:57 8m 34s
Fixed thread safety issue in Sire OpenMM minimiser. Build and test #244: Commit 5793db2 pushed by lohedges
November 8, 2024 16:25 15m 48s feature_repex
feature_repex
November 8, 2024 16:25 15m 48s
Workaround for dynamics.minimise() thread safety issue. Build and test #243: Commit 39fc304 pushed by lohedges
November 8, 2024 15:38 15s feature_repex
feature_repex
November 8, 2024 15:38 15s
Workaround for dynamics.minimise() thread safety issue. Build and test #242: Commit 39fc304 pushed by lohedges
November 4, 2024 15:57 8m 42s feature_repex
feature_repex
November 4, 2024 15:57 8m 42s
Minimise in serial and add mutex around checkpointing. Build and test #241: Commit 7bb9df8 pushed by lohedges
November 4, 2024 12:21 8m 57s feature_repex
feature_repex
November 4, 2024 12:21 8m 57s
Don't restrict threads. Build and test #240: Commit c84e7ec pushed by lohedges
November 4, 2024 12:00 9m 17s feature_repex
feature_repex
November 4, 2024 12:00 9m 17s
Update default log file name. Build and test #239: Commit 89b8805 pushed by lohedges
November 1, 2024 10:25 9m 27s feature_repex
feature_repex
November 1, 2024 10:25 9m 27s