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Fix symmetry to use Z. PyPi Release #167: Commit fbe3171 pushed by mgt16-LANL
January 23, 2024 15:13 41s Secondary_Solvation_Shell
Secondary_Solvation_Shell
January 23, 2024 15:13 41s
Add view_structures tutorial. PyPi Release #166: Commit aca6b39 pushed by mgt16-LANL
January 19, 2024 20:01 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
January 19, 2024 20:01 38s
Add RDF-helper distance calculation. PyPi Release #165: Commit 55fbe41 pushed by mgt16-LANL
January 17, 2024 19:39 39s Secondary_Solvation_Shell
Secondary_Solvation_Shell
January 17, 2024 19:39 39s
Change get_lig_dists to get_dists. PyPi Release #164: Commit 16b5d59 pushed by mgt16-LANL
December 21, 2023 16:48 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
December 21, 2023 16:48 40s
Add specific bond visualization. PyPi Release #163: Commit c10d6d5 pushed by mgt16-LANL
December 21, 2023 01:01 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
December 21, 2023 01:01 40s
Add distance plotting tutorial. PyPi Release #162: Commit d9b62ba pushed by mgt16-LANL
December 19, 2023 18:33 37s Secondary_Solvation_Shell
Secondary_Solvation_Shell
December 19, 2023 18:33 37s
Add distance tabulation/visualization functionality. PyPi Release #161: Commit 24c87a1 pushed by mgt16-LANL
December 19, 2023 03:58 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
December 19, 2023 03:58 38s
Make more general. PyPi Release #160: Commit 669dc52 pushed by mgt16-LANL
December 13, 2023 17:29 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
December 13, 2023 17:29 38s
Fix bond_length_sampler PyPi Release #159: Commit 491be89 pushed by mgt16-LANL
December 6, 2023 19:53 36s Secondary_Solvation_Shell
Secondary_Solvation_Shell
December 6, 2023 19:53 36s
Add count of number of valid symmetries calculated by architector. PyPi Release #158: Commit cef5108 pushed by mgt16-LANL
December 6, 2023 17:29 39s Secondary_Solvation_Shell
Secondary_Solvation_Shell
December 6, 2023 17:29 39s
re-do calcs for trajectories for full info. PyPi Release #157: Commit ce4349d pushed by mgt16-LANL
November 9, 2023 20:47 35s Secondary_Solvation_Shell
Secondary_Solvation_Shell
November 9, 2023 20:47 35s
Store "full results". PyPi Release #156: Commit deb879a pushed by mgt16-LANL
November 9, 2023 20:38 44s Secondary_Solvation_Shell
Secondary_Solvation_Shell
November 9, 2023 20:38 44s
Re-order saving. PyPi Release #155: Commit 123a0d4 pushed by mgt16-LANL
November 9, 2023 20:28 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
November 9, 2023 20:28 38s
Add abspath reference. PyPi Release #154: Commit 08c6917 pushed by mgt16-LANL
November 8, 2023 23:43 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
November 8, 2023 23:43 34s
Warning instead of error for failed secondary shell addition. PyPi Release #153: Commit 8dce6b1 pushed by mgt16-LANL
November 1, 2023 22:01 53s Secondary_Solvation_Shell
Secondary_Solvation_Shell
November 1, 2023 22:01 53s
Actinyl debug advice. PyPi Release #152: Commit 6e8df6d pushed by mgt16-LANL
October 30, 2023 18:12 41s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 30, 2023 18:12 41s
bi_cis PyPi Release #151: Commit 4cd724d pushed by mgt16-LANL
October 16, 2023 19:12 42s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 16, 2023 19:12 42s
List from list PyPi Release #150: Commit d0006f9 pushed by mgt16-LANL
October 16, 2023 19:07 47s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 16, 2023 19:07 47s
Pyradine->pyiridine. PyPi Release #149: Commit ecc2c8d pushed by mgt16-LANL
October 12, 2023 15:16 43s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 12, 2023 15:16 43s
Add ligands. PyPi Release #148: Commit a97c814 pushed by mgt16-LANL
October 12, 2023 12:52 42s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 12, 2023 12:52 42s
Fix mmff/uff switching in smiles2atoms. PyPi Release #147: Commit 84d3a83 pushed by mgt16-LANL
October 10, 2023 21:57 51s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 10, 2023 21:57 51s
Implement vibrational analysis and tweak samplers. PyPi Release #146: Commit 7df7160 pushed by mgt16-LANL
September 25, 2023 14:19 55s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 25, 2023 14:19 55s
Additinoal fixes to trajectories. PyPi Release #145: Commit 952376d pushed by mgt16-LANL
September 15, 2023 21:18 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 15, 2023 21:18 40s
TRAJECTORIES! Update documentation. PyPi Release #144: Commit dbc6ac6 pushed by mgt16-LANL
September 15, 2023 20:22 45s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 15, 2023 20:22 45s
Add lower bound and upper bound to bond distortion. PyPi Release #143: Commit 8a7dee4 pushed by mgt16-LANL
September 15, 2023 17:57 56s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 15, 2023 17:57 56s