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Automatically keep charge constant unless user overrides. Build and test #171: Commit 51b1cf4 pushed by lohedges
August 9, 2024 12:00 1h 0m 3s feature_alchemical_ion2
feature_alchemical_ion2
August 9, 2024 12:00 1h 0m 3s
Merge pull request #51 from OpenBioSim/feature_alchemical_ion Build and test #170: Commit e06cd1f pushed by lohedges
August 7, 2024 10:53 16s main
main
August 7, 2024 10:53 16s
Add alchemical ion support Build and test #169: Pull request #51 synchronize by lohedges
July 19, 2024 11:10 13s feature_alchemical_ion
feature_alchemical_ion
July 19, 2024 11:10 13s
Update system with return value. Build and test #168: Commit ab86a73 pushed by lohedges
July 19, 2024 11:10 13m 25s feature_alchemical_ion
feature_alchemical_ion
July 19, 2024 11:10 13m 25s
Add alchemical ion support Build and test #167: Pull request #51 opened by lohedges
July 17, 2024 15:02 15m 54s feature_alchemical_ion
feature_alchemical_ion
July 17, 2024 15:02 15m 54s
Add test for creation of alchemical ions. Build and test #166: Commit f12716a pushed by lohedges
July 17, 2024 14:23 22m 48s feature_alchemical_ion
feature_alchemical_ion
July 17, 2024 14:23 22m 48s
Update Python version. Build and test #165: Commit fa2c8f3 pushed by lohedges
July 17, 2024 11:27 13m 15s feature_alchemical_ion
feature_alchemical_ion
July 17, 2024 11:27 13m 15s
Rename the reference topology file for trajectory loading. Build and test #164: Commit 6b7095b pushed by lohedges
July 17, 2024 11:17 7m 22s feature_alchemical_ion
feature_alchemical_ion
July 17, 2024 11:17 7m 22s
Convert the charge difference to an integer. Build and test #163: Commit 0a7c838 pushed by lohedges
July 17, 2024 11:03 6m 28s feature_alchemical_ion
feature_alchemical_ion
July 17, 2024 11:03 6m 28s
Add support for alchemical ions. Build and test #162: Commit 8a005c5 pushed by lohedges
July 17, 2024 10:15 4m 16s feature_alchemical_ion
feature_alchemical_ion
July 17, 2024 10:15 4m 16s
Save both end state topologies for trajectory reconstruction. Build and test #161: Commit 40f7b16 pushed by lohedges
July 17, 2024 10:08 3m 42s feature_alchemical_ion
feature_alchemical_ion
July 17, 2024 10:08 3m 42s
Merge pull request #50 from OpenBioSim/fix_constraint_check Build and test #160: Commit f35fd29 pushed by lohedges
June 19, 2024 13:40 18s main
main
June 19, 2024 13:40 18s
Only print constraint warning once Build and test #159: Pull request #50 opened by lohedges
June 19, 2024 10:36 13s fix_constraint_check
fix_constraint_check
June 19, 2024 10:36 13s
Check number of constraints, then compare each one. Build and test #158: Commit 5a131c1 pushed by lohedges
June 19, 2024 10:36 8m 39s fix_constraint_check
fix_constraint_check
June 19, 2024 10:36 8m 39s
Merge pull request #49 from OpenBioSim/fix_version_logging Build and test #157: Commit 2d9e1c8 pushed by lohedges
June 14, 2024 10:09 7m 54s main
main
June 14, 2024 10:09 7m 54s
Make sure versions are logged to file Build and test #156: Pull request #49 opened by lohedges
June 14, 2024 09:55 7m 22s fix_version_logging
fix_version_logging
June 14, 2024 09:55 7m 22s
Move version logging into the Runner constructor. Build and test #155: Commit 6152b7d pushed by lohedges
June 14, 2024 09:47 7m 27s fix_version_logging
fix_version_logging
June 14, 2024 09:47 7m 27s
Merge pull request #48 from OpenBioSim/fix_ghost_sigmas Build and test #154: Commit 4bfdf5a pushed by lohedges
June 5, 2024 13:11 7m 10s main
main
June 5, 2024 13:11 7m 10s
Merge pull request #47 from OpenBioSim/feature_CUDA_docs Build and test #153: Commit 4891b9a pushed by mb2055
June 4, 2024 15:21 7m 25s main
main
June 4, 2024 15:21 7m 25s
Correct the map option for fixing the ghost LJ sigma values Build and test #152: Pull request #48 synchronize by lohedges
June 4, 2024 08:52 14s fix_ghost_sigmas
fix_ghost_sigmas
June 4, 2024 08:52 14s
Make zero LJ sigma check consistent with Sire. Build and test #151: Commit 7326023 pushed by lohedges
June 4, 2024 08:52 7m 23s fix_ghost_sigmas
fix_ghost_sigmas
June 4, 2024 08:52 7m 23s
Adds CUDA documentation to README Build and test #150: Pull request #47 opened by mb2055
June 3, 2024 11:35 15s feature_CUDA_docs
feature_CUDA_docs
June 3, 2024 11:35 15s
Update documentation to include instructions for running on one or mo… Build and test #149: Commit 69e7b2a pushed by mb2055
June 3, 2024 11:33 7m 20s feature_CUDA_docs
feature_CUDA_docs
June 3, 2024 11:33 7m 20s
Merge pull request #44 from OpenBioSim/fix_ghost_sigmas Build and test #148: Commit a1247ee pushed by lohedges
May 30, 2024 17:43 15s main
main
May 30, 2024 17:43 15s
Add support for writing energy components to file and preserving the LJ sigma parameter for ghost atoms Build and test #147: Pull request #44 synchronize by lohedges
May 30, 2024 08:19 14s fix_ghost_sigmas
fix_ghost_sigmas
May 30, 2024 08:19 14s