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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
Log total run time in minutes. Build and test #238: Commit 9104f54 pushed by lohedges
November 1, 2024 09:22 9m 58s feature_repex
feature_repex
November 1, 2024 09:22 9m 58s
Merge pull request #61 from OpenBioSim/feature_let_timeout_change Build and test #237: Commit 669e968 pushed by lohedges
October 31, 2024 15:51 8m 5s main
main
October 31, 2024 15:51 8m 5s
Need to index the energy components file name. Build and test #236: Commit ab2d3f0 pushed by lohedges
October 31, 2024 12:22 10m 31s feature_repex
feature_repex
October 31, 2024 12:22 10m 31s
Rework mixing scheme. Build and test #235: Commit c20118a pushed by lohedges
October 31, 2024 11:25 8m 28s feature_repex
feature_repex
October 31, 2024 11:25 8m 28s
Fix function name. Build and test #234: Commit ba880c3 pushed by lohedges
October 31, 2024 10:19 7m 56s feature_repex
feature_repex
October 31, 2024 10:19 7m 56s
Add missing save_energy_components method. Build and test #231: Commit 19ad761 pushed by lohedges
October 30, 2024 21:13 8m 13s feature_repex
feature_repex
October 30, 2024 21:13 8m 13s
Blacken. Build and test #230: Commit 7ee642c pushed by lohedges
October 30, 2024 20:48 8m 46s feature_repex
feature_repex
October 30, 2024 20:48 8m 46s
Add numba to environment file. Build and test #229: Commit f1368a6 pushed by lohedges
October 30, 2024 16:51 4m 25s feature_repex
feature_repex
October 30, 2024 16:51 4m 25s
Context reinitialisation is now handled by Sire. Build and test #225: Commit f0347a7 pushed by lohedges
October 18, 2024 16:43 8m 42s main
main
October 18, 2024 16:43 8m 42s
Fix frame clearing for trajectory chunking. Build and test #224: Commit def9309 pushed by lohedges
October 16, 2024 16:02 7m 46s main
main
October 16, 2024 16:02 7m 46s
Always check for light atoms by maximum mass only. Build and test #223: Commit 4665bcb pushed by lohedges
October 15, 2024 13:16 7m 28s main
main
October 15, 2024 13:16 7m 28s
Merge pull request #59 from OpenBioSim/feature_timeout Build and test #222: Commit d8aa2d4 pushed by lohedges
October 11, 2024 16:23 20s main
main
October 11, 2024 16:23 20s
Add timeout to minimiser and fix constraint asymmetry bug Build and test #221: Pull request #59 opened by lohedges
October 11, 2024 16:21 15s feature_timeout
feature_timeout
October 11, 2024 16:21 15s
Need to reinitialise context for constraint change to take effect. Build and test #220: Commit c0ce1f5 pushed by lohedges
October 11, 2024 16:10 7m 9s feature_timeout
feature_timeout
October 11, 2024 16:10 7m 9s
Don't automatically apply compatibility mode when pert file is set. Build and test #219: Commit ae6b07c pushed by lohedges
October 3, 2024 09:28 7m 23s main
main
October 3, 2024 09:28 7m 23s
Update the system with the correct molecule. Build and test #218: Commit ccd4489 pushed by lohedges
October 3, 2024 09:16 10m 21s main
main
October 3, 2024 09:16 10m 21s
Don't automatically apply compatibility mode. Build and test #217: Commit bfc08a3 pushed by lohedges
October 3, 2024 09:07 7m 25s main
main
October 3, 2024 09:07 7m 25s
Update rather than add and remove. Build and test #216: Commit 4c9c19f pushed by lohedges
October 3, 2024 09:03 7m 43s main
main
October 3, 2024 09:03 7m 43s