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Add full solvent workflow. PyPi Release #216: Commit e7ef609 pushed by mgt16-LANL
October 22, 2024 22:41 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 22, 2024 22:41 38s
Update_solv_workflow PyPi Release #215: Commit 20fde70 pushed by mgt16-LANL
October 18, 2024 17:46 43s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 18, 2024 17:46 43s
Adding Solvent Workflow PyPi Release #214: Commit 8403c56 pushed by mgt16-LANL
October 17, 2024 23:13 36s Secondary_Solvation_Shell
Secondary_Solvation_Shell
October 17, 2024 23:13 36s
Example. PyPi Release #213: Commit 46ff75d pushed by mgt16-LANL
October 16, 2024 17:06 38s Multiprocessing_Dev
Multiprocessing_Dev
October 16, 2024 17:06 38s
Add random bound on random sampler. PyPi Release #212: Commit cb9ba64 pushed by mgt16-LANL
September 26, 2024 16:07 37s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 26, 2024 16:07 37s
Sampler mol fix. PyPi Release #211: Commit 1f67cca pushed by mgt16-LANL
September 26, 2024 15:55 39s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 26, 2024 15:55 39s
Allow 1 atom functionalizations. PyPi Release #210: Commit 7e7b375 pushed by mgt16-LANL
September 25, 2024 21:48 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 25, 2024 21:48 38s
RMSD visualization playing PyPi Release #209: Commit 290632b pushed by mgt16-LANL
September 17, 2024 16:43 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 17, 2024 16:43 38s
Format tweaks. PyPi Release #208: Commit 638d260 pushed by mgt16-LANL
September 11, 2024 19:59 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
September 11, 2024 19:59 34s
Add ASE integrations tutorial. PyPi Release #206: Commit fc5594e pushed by mgt16-LANL
August 21, 2024 18:30 46s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 21, 2024 18:30 46s
Add symmetry fixing prototyping. PyPi Release #205: Commit bad76b5 pushed by mgt16-LANL
August 21, 2024 18:04 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
August 21, 2024 18:04 34s
Add distatomtype_pairs option. PyPi Release #204: Commit edac426 pushed by mgt16-LANL
July 12, 2024 23:30 33s Secondary_Solvation_Shell
Secondary_Solvation_Shell
July 12, 2024 23:30 33s
Formatting closer to pep8 PyPi Release #203: Commit 3302a9a pushed by mgt16-LANL
July 2, 2024 19:26 35s Secondary_Solvation_Shell
Secondary_Solvation_Shell
July 2, 2024 19:26 35s
Allow no metal is distance visualization. PyPi Release #202: Commit 7b0cfa2 pushed by mgt16-LANL
June 25, 2024 17:58 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
June 25, 2024 17:58 34s
Save trajectory if scf fails along way. PyPi Release #201: Commit 2d13f8c pushed by mgt16-LANL
May 10, 2024 17:32 32s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 10, 2024 17:32 32s
Uranyl debug dev. PyPi Release #200: Commit 1d4bb22 pushed by mgt16-LANL
May 9, 2024 22:38 37s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 9, 2024 22:38 37s
Add architector_run_label to json files. PyPi Release #199: Commit 8971f09 pushed by mgt16-LANL
May 2, 2024 19:41 49s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 2, 2024 19:41 49s
Add initial ligtypes that "worked" to ligand type assignment. PyPi Release #198: Commit 05bc811 pushed by mgt16-LANL
May 2, 2024 17:48 35s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 2, 2024 17:48 35s
Bug fix. PyPi Release #197: Commit 4375c11 pushed by mgt16-LANL
May 2, 2024 16:29 37s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 2, 2024 16:29 37s
Reduce overhead for ligtype assignment. PyPi Release #196: Commit 7a6f6f5 pushed by mgt16-LANL
May 2, 2024 04:26 33s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 2, 2024 04:26 33s
Add ligand sampling routine and ligand down-select scripts. PyPi Release #195: Commit 0a323ec pushed by mgt16-LANL
May 1, 2024 19:15 39s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 1, 2024 19:15 39s
Change lig assignment to handle multiple symmetries. PyPi Release #194: Commit 44c178a pushed by mgt16-LANL
April 30, 2024 22:48 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 30, 2024 22:48 38s
Allow nonstandard RXYZ strings. PyPi Release #193: Commit 0e5e797 pushed by mgt16-LANL
April 22, 2024 14:38 36s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 22, 2024 14:38 36s
Handle trajectories update. PyPi Release #192: Commit e804581 pushed by mgt16-LANL
April 12, 2024 17:02 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 12, 2024 17:02 34s
create mol graph automatically. PyPi Release #191: Commit f63895c pushed by mgt16-LANL
April 2, 2024 19:27 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 2, 2024 19:27 40s