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Add initial obmm support CMake Build Matrix #889: Commit 78696ba pushed by ghutchis
October 22, 2023 19:58 1h 44m 41s new-forcefield-framework
new-forcefield-framework
October 22, 2023 19:58 1h 44m 41s
Handles energies through scripts - still need gradients CMake Build Matrix #888: Commit 3381b92 pushed by ghutchis
October 21, 2023 04:07 1h 45m 27s new-forcefield-framework
new-forcefield-framework
October 21, 2023 04:07 1h 45m 27s
Bump jurplel/install-qt-action from 3 to 4 CMake Build Matrix #887: Pull request #11 opened by dependabot bot
October 20, 2023 09:23 2h 26m 44s dependabot/github_actions/jurplel/install-qt-action-4
dependabot/github_actions/jurplel/install-qt-action-4
October 20, 2023 09:23 2h 26m 44s
Bump jurplel/install-qt-action from 3 to 4 CMake Build Matrix #886: Commit 201c7d8 pushed by dependabot bot
October 20, 2023 09:23 1h 48m 23s dependabot/github_actions/jurplel/install-qt-action-4
dependabot/github_actions/jurplel/install-qt-action-4
October 20, 2023 09:23 1h 48m 23s
Implement a script interface - currently just energies CMake Build Matrix #885: Commit 29b73db pushed by ghutchis
October 20, 2023 01:18 1h 48m 24s new-forcefield-framework
new-forcefield-framework
October 20, 2023 01:18 1h 48m 24s
Merge pull request #1378 from ghutchis/cjson-default-obabel CMake Build Matrix #884: Commit 545f9e4 pushed by ghutchis
October 19, 2023 00:11 2h 27m 51s master
master
October 19, 2023 00:11 2h 27m 51s
Fix code quality (too many tmp variables) CMake Build Matrix #883: Commit 4f0291a pushed by ghutchis
October 19, 2023 00:06 1h 43m 34s reading-fchk-vibrations
reading-fchk-vibrations
October 19, 2023 00:06 1h 43m 34s
Fix formatting CMake Build Matrix #882: Commit 66e0bfc pushed by ghutchis
October 18, 2023 21:47 2h 18m 11s reading-fchk-vibrations
reading-fchk-vibrations
October 18, 2023 21:47 2h 18m 11s
Reading Gaussian fchk vibrations when present CMake Build Matrix #881: Commit a07a8b1 pushed by ghutchis
October 18, 2023 21:45 2h 26m 29s reading-fchk-vibrations
reading-fchk-vibrations
October 18, 2023 21:45 2h 26m 29s
Fix off-by-one error between user orbital numbers and internal idx CMake Build Matrix #880: Commit f6b2ff6 pushed by ghutchis
October 18, 2023 03:14 1h 48m 15s fixup-surface-scripting
fixup-surface-scripting
October 18, 2023 03:14 1h 48m 15s
Switch to using CJSON as the default format with obabel CMake Build Matrix #879: Commit c701c3e pushed by ghutchis
October 18, 2023 01:36 2h 4m 21s cjson-default-obabel
cjson-default-obabel
October 18, 2023 01:36 2h 4m 21s
Remove debug statement and animation CMake Build Matrix #878: Commit 4177564 pushed by ghutchis
October 17, 2023 21:30 1h 41m 40s reset-view-command
reset-view-command
October 17, 2023 21:30 1h 41m 40s
Fix issue with last Hall number (off-by-one error) CMake Build Matrix #877: Commit 91c5c95 pushed by ghutchis
October 17, 2023 21:26 1h 41m 25s fill-unit-cell
fill-unit-cell
October 17, 2023 21:26 1h 41m 25s
Fixed formatting CMake Build Matrix #876: Commit f001235 pushed by ghutchis
October 17, 2023 18:57 1h 47m 54s reset-view-command
reset-view-command
October 17, 2023 18:57 1h 47m 54s
Minor tweaks to make parts of fillUnitCell optional CMake Build Matrix #875: Commit 5b0a8b7 pushed by ghutchis
October 17, 2023 18:48 2h 4m 46s fill-unit-cell
fill-unit-cell
October 17, 2023 18:48 2h 4m 46s
Fix bug in Hall group perception with " for = files CMake Build Matrix #874: Commit 1225015 pushed by ghutchis
October 17, 2023 18:37 2h 6m 53s fill-unit-cell
fill-unit-cell
October 17, 2023 18:37 2h 6m 53s
Add script command to create or remove bonding CMake Build Matrix #873: Commit 27d7585 pushed by ghutchis
October 17, 2023 16:53 2h 38m 30s add-bond-commands
add-bond-commands
October 17, 2023 16:53 2h 38m 30s
Add alignView script command (e.g., for screenshots) CMake Build Matrix #872: Commit d26d327 pushed by ghutchis
October 17, 2023 16:44 2h 12m 22s reset-view-command
reset-view-command
October 17, 2023 16:44 2h 12m 22s
Make sure "fill unit cell" generates copies on the unit cell too CMake Build Matrix #871: Commit 6eaad7e pushed by ghutchis
October 17, 2023 16:37 2h 27m 44s fill-unit-cell
fill-unit-cell
October 17, 2023 16:37 2h 27m 44s
Add initial crystal and space group commands, including fillUnitCell CMake Build Matrix #870: Commit 60f8b77 pushed by ghutchis
October 16, 2023 17:34 2h 6m 30s fill-unit-cell
fill-unit-cell
October 16, 2023 17:34 2h 6m 30s
More work CMake Build Matrix #869: Commit 44a76c7 pushed by ghutchis
October 14, 2023 20:19 1h 20m 44s new-forcefield-framework
new-forcefield-framework
October 14, 2023 20:19 1h 20m 44s
Remove include paths CMake Build Matrix #868: Commit d73b186 pushed by ghutchis
October 12, 2023 02:32 1h 46m 16s new-forcefield-framework
new-forcefield-framework
October 12, 2023 02:32 1h 46m 16s
Add support for unit cell optimizing through minimum distances CMake Build Matrix #867: Commit 05bd338 pushed by ghutchis
October 12, 2023 00:50 6h 0m 28s new-forcefield-framework
new-forcefield-framework
October 12, 2023 00:50 6h 0m 28s
Add validation to the file format dialog CMake Build Matrix #866: Commit 6c3a966 pushed by ghutchis
October 11, 2023 00:32 2h 21m 52s validate-file-names
validate-file-names
October 11, 2023 00:32 2h 21m 52s
Fix formatting CMake Build Matrix #865: Commit 8554c95 pushed by ghutchis
October 10, 2023 21:24 1h 50m 51s validate-file-names
validate-file-names
October 10, 2023 21:24 1h 50m 51s