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Safe structures with correct graphs. PyPi Release #142: Commit 20ee29d pushed by mgt16-LANL
September 14, 2023 21:51 47s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 14, 2023 21:51 47s
Add MD sampler. PyPi Release #141: Commit ec3e3a3 pushed by mgt16-LANL
September 14, 2023 21:28 51s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 14, 2023 21:28 51s
Fix bug. PyPi Release #140: Commit 4ff52d1 pushed by mgt16-LANL
September 14, 2023 19:15 54s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 14, 2023 19:15 54s
Ensure charge/multiplictiy assigned in NEB. PyPi Release #139: Commit 3f4d516 pushed by mgt16-LANL
September 13, 2023 16:53 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 13, 2023 16:53 40s
Add initial NEB efforts. PyPi Release #138: Commit 33050a1 pushed by mgt16-LANL
September 13, 2023 16:27 47s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 13, 2023 16:27 47s
Finish adding m-lig constraints for ASE optimization. PyPi Release #137: Commit db82215 pushed by mgt16-LANL
September 13, 2023 15:18 54s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 13, 2023 15:18 54s
Add sella internals optimization. PyPi Release #136: Commit a821d46 pushed by mgt16-LANL
September 12, 2023 19:10 50s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 12, 2023 19:10 50s
Allow ASE kwargs for user methods. PyPi Release #135: Commit 8ce0ad8 pushed by mgt16-LANL
September 12, 2023 15:28 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 12, 2023 15:28 40s
Document ASE methods exposure. PyPi Release #134: Commit 39c508e pushed by mgt16-LANL
September 12, 2023 13:53 41s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 12, 2023 13:53 41s
Allow defintion of any ase optimizer. PyPi Release #133: Commit e346469 pushed by mgt16-LANL
September 12, 2023 13:41 41s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 12, 2023 13:41 41s
Make sure crest installed. PyPi Release #132: Commit 6803256 pushed by mgt16-LANL
September 7, 2023 20:12 56s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 7, 2023 20:12 56s
Inital version with metal-ligand distance speficications. PyPi Release #131: Commit 40bc2a2 pushed by mgt16-LANL
September 1, 2023 15:49 50s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 1, 2023 15:49 50s
Allow custom. PyPi Release #130: Commit b402af8 pushed by mgt16-LANL
September 1, 2023 01:04 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 1, 2023 01:04 40s
Swap actinide bugfix. PyPi Release #129: Commit 36f3297 pushed by mgt16-LANL
September 1, 2023 00:24 41s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 1, 2023 00:24 41s
First attempt allowing other ase Calculator. PyPi Release #128: Commit 1f06635 pushed by mgt16-LANL
September 1, 2023 00:19 47s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 1, 2023 00:19 47s
Add metal center geometry classifcation to molecule class. PyPi Release #127: Commit fe1729b pushed by mgt16-LANL
August 31, 2023 22:57 51s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 31, 2023 22:57 51s
Bipy to bipyridine PyPi Release #126: Commit 47b2dd0 pushed by mgt16-LANL
August 30, 2023 22:13 50s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 30, 2023 22:13 50s
Debug default false. PyPi Release #125: Commit 06e042c pushed by mgt16-LANL
August 30, 2023 13:17 56s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 30, 2023 13:17 56s
Add defaults to secondary_solv_shell PyPi Release #124: Commit 28137be pushed by mgt16-LANL
August 30, 2023 13:14 46s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 30, 2023 13:14 46s
Catch when no symmetry available. PyPi Release #123: Commit c548794 pushed by mgt16-LANL
August 17, 2023 14:59 45s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 17, 2023 14:59 45s
Try and reject Tblite for now. Wait for GFN-FF implementation. PyPi Release #122: Commit fec1329 pushed by mgt16-LANL
August 15, 2023 20:32 49s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 15, 2023 20:32 49s
Edge ligand handling. PyPi Release #121: Commit e800521 pushed by mgt16-LANL
August 10, 2023 22:26 50s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 10, 2023 22:26 50s
Allow conditional numba installtion. PyPi Release #120: Commit 0a3d811 pushed by mgt16-LANL
August 8, 2023 18:31 42s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 8, 2023 18:31 42s
Shift np.int to int PyPi Release #119: Commit a93d9b2 pushed by mgt16-LANL
August 8, 2023 01:02 46s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 8, 2023 01:02 46s
Bug fix for water/hydroxyl distance relaxation. PyPi Release #118: Commit 0ffdedb pushed by mgt16-LANL
July 31, 2023 13:44 51s Secondary_Solvation_Shell
Secondary_Solvation_Shell
July 31, 2023 13:44 51s