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Update setup_and_run.py test #296: Commit a9cf439 pushed by brittyscience
February 16, 2024 16:21 3m 26s fixed_ewald
fixed_ewald
February 16, 2024 16:21 3m 26s
add true/false for current curriculum tool test #295: Commit 8f830dd pushed by qcampbel
February 15, 2024 16:09 3m 23s curriculum_flag
curriculum_flag
February 15, 2024 16:09 3m 23s
80-adding-solvate-option-in-setupandrun-tool (#84) test #294: Commit dae6379 pushed by Jgmedina95
February 14, 2024 17:03 3m 12s main
main
February 14, 2024 17:03 3m 12s
added curriculum flag and unit test test #293: Commit 425303c pushed by SamCox822
February 14, 2024 16:10 3m 14s curriculum_flag
curriculum_flag
February 14, 2024 16:10 3m 14s
unit test for mdagent learn flag test #292: Commit cfdbe56 pushed by SamCox822
February 14, 2024 16:01 3m 41s learn_flag
learn_flag
February 14, 2024 16:01 3m 41s
Saving topology just before simulations for post analysis test #291: Commit e9e0de6 pushed by Jgmedina95
February 13, 2024 22:22 3m 20s 80-adding-solvate-option-in-setupandrun-tool
80-adding-solvate-option-in-setupandrun-tool
February 13, 2024 22:22 3m 20s
changing pdb.positions -> modeller.positions during system setup in t… test #290: Commit ce77d72 pushed by Jgmedina95
February 8, 2024 20:02 3m 42s 80-adding-solvate-option-in-setupandrun-tool
80-adding-solvate-option-in-setupandrun-tool
February 8, 2024 20:02 3m 42s
72 lack of solvents for packmol tool (#73) test #289: Commit eaa4f17 pushed by Jgmedina95
February 8, 2024 16:11 3m 19s 80-adding-solvate-option-in-setupandrun-tool
80-adding-solvate-option-in-setupandrun-tool
February 8, 2024 16:11 3m 19s
72 lack of solvents for packmol tool (#73) test #288: Commit eaa4f17 pushed by Jgmedina95
February 7, 2024 18:38 3m 16s main
main
February 7, 2024 18:38 3m 16s
Merge branch 'main' into 72-lack-of-solvents-for-packmol-tool test #287: Commit 1022e42 pushed by SamCox822
February 7, 2024 17:46 3m 5s 72-lack-of-solvents-for-packmol-tool
72-lack-of-solvents-for-packmol-tool
February 7, 2024 17:46 3m 5s
trying to use rdkit for small mol pdb (#76) test #286: Commit 574d28e pushed by SamCox822
February 7, 2024 17:45 3m 6s 72-lack-of-solvents-for-packmol-tool
72-lack-of-solvents-for-packmol-tool
February 7, 2024 17:45 3m 6s
merge main into branch test #285: Commit 4637619 pushed by SamCox822
February 7, 2024 17:30 3m 11s r_gyration
r_gyration
February 7, 2024 17:30 3m 11s
removing debugging print statements test #284: Commit df6dd2d pushed by Jgmedina95
February 6, 2024 20:53 3m 16s rdkit_pdb
rdkit_pdb
February 6, 2024 20:53 3m 16s
Deal with test errors test #283: Commit c3b7895 pushed by Jgmedina95
February 6, 2024 20:51 3m 20s rdkit_pdb
rdkit_pdb
February 6, 2024 20:51 3m 20s
Fix tests with new changes test #282: Commit db0b2b0 pushed by Jgmedina95
February 6, 2024 20:26 3m 16s rdkit_pdb
rdkit_pdb
February 6, 2024 20:26 3m 16s
fixed typos in modifyscript tool descriptions test #281: Commit 839027f pushed by qcampbel
February 6, 2024 19:20 3m 6s update_skill
update_skill
February 6, 2024 19:20 3m 6s
updated SkillRetrieval description test #280: Commit 84c8c67 pushed by qcampbel
February 6, 2024 18:51 3m 26s update_skill
update_skill
February 6, 2024 18:51 3m 26s
renamed to action_history to differ from task history test #279: Commit 10308c2 pushed by qcampbel
February 5, 2024 22:06 2m 57s curriculum
curriculum
February 5, 2024 22:06 2m 57s
merge main into rdkit_pdb test #278: Commit 5592bab pushed by SamCox822
February 5, 2024 18:19 3m 20s rdkit_pdb
rdkit_pdb
February 5, 2024 18:19 3m 20s
moved element list to its own file (#77) test #277: Commit a56cfe8 pushed by SamCox822
February 5, 2024 18:12 3m 35s main
main
February 5, 2024 18:12 3m 35s
changed docstring to single quotes test #276: Commit 678f8c0 pushed by SamCox822
February 5, 2024 18:10 3m 10s rdkit_pdb
rdkit_pdb
February 5, 2024 18:10 3m 10s
added streamlit app with ability to upload files (#74) test #275: Commit ba4fc9c pushed by SamCox822
February 5, 2024 17:51 3m 15s main
main
February 5, 2024 17:51 3m 15s
Update st_app.py test #274: Commit 0a33bba pushed by SamCox822
February 5, 2024 17:45 3m 29s streamlit
streamlit
February 5, 2024 17:45 3m 29s
typo test #273: Commit 01ccfd5 pushed by brittyscience
February 2, 2024 02:15 3m 6s streamlit
streamlit
February 2, 2024 02:15 3m 6s
Bug at naming clean files (CleanPDB tool). It was taking the whole fi… test #272: Commit 72fb134 pushed by Jgmedina95
February 1, 2024 18:45 2m 50s 72-lack-of-solvents-for-packmol-tool
72-lack-of-solvents-for-packmol-tool
February 1, 2024 18:45 2m 50s