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Merge pull request #73 from OpenBioSim/fix_no_checkpointing Release Main #354: Commit 4ff6952 pushed by lohedges
16s main
main
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Small fix for parquet files when checkpointing is switched off Release Main #353: Pull request #73 opened by mb2055
11s fix_no_checkpointing
fix_no_checkpointing
11s
Ensures that lambda_energy and lambda_grad are correctly passed to pa… Release Main #352: Commit d3454eb pushed by mb2055
7m 23s fix_no_checkpointing
fix_no_checkpointing
7m 23s
Convert Sire containers to lists prior to comparison. Release Main #350: Commit 84c81fb pushed by lohedges
8m 2s main
main
8m 2s
Use sys.exit() rather than exit(). Release Main #349: Commit 1630f41 pushed by lohedges
7m 52s main
main
7m 52s
Only reconstruct SOMD1 system when ghost atom mods are enabled. Release Main #344: Commit 57769d4 pushed by lohedges
7m 36s main
main
7m 36s
Merge pull request #70 from OpenBioSim/fix_69 Release Main #298: Commit cd6fd25 pushed by lohedges
11s main
main
11s
Fix issue #69 Release Main #297: Pull request #70 opened by lohedges
13s fix_69
fix_69
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Fix handling of REST2 scale factors when subsampling. [closes #69] Release Main #296: Commit 13366ac pushed by lohedges
7m 21s fix_69
fix_69
7m 21s
Fix setting of REST2 scale factors. Release Main #295: Commit 40e4254 pushed by lohedges
6m 54s main
main
6m 54s
Merge pull request #68 from OpenBioSim/fix_67 Release Main #294: Commit 6f11327 pushed by lohedges
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main
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Fix for #67 Release Main #293: Pull request #68 opened by mb2055
15s fix_67
fix_67
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Fix for checkpint_frequency > runtime Release Main #292: Commit e93c4f8 pushed by mb2055
9m 0s fix_67
fix_67
9m 0s
fix alchemical ion tests Release Main #291: Commit a183079 pushed by mb2055
8m 39s feature_alchemical_restraint
feature_alchemical_restraint
8m 39s
Ensure that the restraint width is actually used Release Main #290: Commit e48956a pushed by mb2055
8m 17s feature_alchemical_restraint
feature_alchemical_restraint
8m 17s
Reassign velocities at the start of each dynamics block. Release Main #289: Commit e51d4d5 pushed by lohedges
8m 11s main
main
8m 11s
Add CLI entry-point for Boresch ghost atom modifications Release Main #288: Pull request #66 synchronize by lohedges
15s feature_ghostly
feature_ghostly
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Use input file name as base for output by default. Release Main #287: Commit 4d9a991 pushed by lohedges
9m 54s feature_ghostly
feature_ghostly
9m 54s
Add CLI entry-point for Boresch ghost atom modifications Release Main #286: Pull request #66 opened by lohedges
12s feature_ghostly
feature_ghostly
12s
Add CLI entry-point for Boresch ghost atom modifications. Release Main #285: Commit 3e2d734 pushed by lohedges
8m 41s feature_ghostly
feature_ghostly
8m 41s
Add CLI entry-point for Boresch ghost atom modifications. Release Main #284: Commit ca2bfc4 pushed by lohedges
9m 11s feature_ghostly
feature_ghostly
9m 11s
Improve exception logging. Release Main #283: Commit b4d7410 pushed by lohedges
8m 2s main
main
8m 2s
Report average speed at the info level. Release Main #282: Commit d8282e2 pushed by lohedges
8m 47s main
main
8m 47s
Record and report the average replica producition speed. Release Main #281: Commit 56682bd pushed by lohedges
9m 14s main
main
9m 14s
Merge pull request #64 from OpenBioSim/feature_repex Release Main #280: Commit 544c5ae pushed by lohedges
18s main
main
18s