Skip to content

Actions: lanl/Architector

Actions

All workflows

Actions

Loading...
Loading

Showing runs from all workflows
104 workflow runs
104 workflow runs

Filter by Event

Filter by Status

Filter by Branch

Filter by Actor

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