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Add initial obmm support CMake Self-Hosted #350: Commit 78696ba pushed by ghutchis
October 22, 2023 19:58 1d 12h 46m 42s new-forcefield-framework
new-forcefield-framework
October 22, 2023 19:58 1d 12h 46m 42s
Handles energies through scripts - still need gradients CMake Self-Hosted #349: Commit 3381b92 pushed by ghutchis
October 21, 2023 04:07 1d 4h 37m 45s new-forcefield-framework
new-forcefield-framework
October 21, 2023 04:07 1d 4h 37m 45s
Bump jurplel/install-qt-action from 3 to 4 CMake Self-Hosted #348: Pull request #11 opened by dependabot bot
October 20, 2023 09:23 1d 3h 56m 54s dependabot/github_actions/jurplel/install-qt-action-4
dependabot/github_actions/jurplel/install-qt-action-4
October 20, 2023 09:23 1d 3h 56m 54s
Bump jurplel/install-qt-action from 3 to 4 CMake Self-Hosted #347: Commit 201c7d8 pushed by dependabot bot
October 20, 2023 09:23 1d 3h 56m 54s dependabot/github_actions/jurplel/install-qt-action-4
dependabot/github_actions/jurplel/install-qt-action-4
October 20, 2023 09:23 1d 3h 56m 54s
Implement a script interface - currently just energies CMake Self-Hosted #346: Commit 29b73db pushed by ghutchis
October 20, 2023 01:18 1d 7h 26m 6s new-forcefield-framework
new-forcefield-framework
October 20, 2023 01:18 1d 7h 26m 6s
Merge pull request #1378 from ghutchis/cjson-default-obabel CMake Self-Hosted #345: Commit 545f9e4 pushed by ghutchis
October 19, 2023 00:11 1d 8h 33m 42s master
master
October 19, 2023 00:11 1d 8h 33m 42s
Fix code quality (too many tmp variables) CMake Self-Hosted #344: Commit 4f0291a pushed by ghutchis
October 19, 2023 00:06 1d 8h 38m 13s reading-fchk-vibrations
reading-fchk-vibrations
October 19, 2023 00:06 1d 8h 38m 13s
Fix formatting CMake Self-Hosted #343: Commit 66e0bfc pushed by ghutchis
October 18, 2023 21:47 1d 10h 57m 28s reading-fchk-vibrations
reading-fchk-vibrations
October 18, 2023 21:47 1d 10h 57m 28s
Reading Gaussian fchk vibrations when present CMake Self-Hosted #342: Commit a07a8b1 pushed by ghutchis
October 18, 2023 21:45 1d 10h 59m 24s reading-fchk-vibrations
reading-fchk-vibrations
October 18, 2023 21:45 1d 10h 59m 24s
Fix off-by-one error between user orbital numbers and internal idx CMake Self-Hosted #341: Commit f6b2ff6 pushed by ghutchis
October 18, 2023 03:14 1d 5h 30m 37s fixup-surface-scripting
fixup-surface-scripting
October 18, 2023 03:14 1d 5h 30m 37s
Switch to using CJSON as the default format with obabel CMake Self-Hosted #340: Commit c701c3e pushed by ghutchis
October 18, 2023 01:36 1d 7h 8m 40s cjson-default-obabel
cjson-default-obabel
October 18, 2023 01:36 1d 7h 8m 40s
Remove debug statement and animation CMake Self-Hosted #339: Commit 4177564 pushed by ghutchis
October 17, 2023 21:30 1d 11h 14m 59s reset-view-command
reset-view-command
October 17, 2023 21:30 1d 11h 14m 59s
Fix issue with last Hall number (off-by-one error) CMake Self-Hosted #338: Commit 91c5c95 pushed by ghutchis
October 17, 2023 21:26 1d 11h 18m 29s fill-unit-cell
fill-unit-cell
October 17, 2023 21:26 1d 11h 18m 29s
Fixed formatting CMake Self-Hosted #337: Commit f001235 pushed by ghutchis
October 17, 2023 18:57 1d 13h 47m 31s reset-view-command
reset-view-command
October 17, 2023 18:57 1d 13h 47m 31s
Minor tweaks to make parts of fillUnitCell optional CMake Self-Hosted #336: Commit 5b0a8b7 pushed by ghutchis
October 17, 2023 18:48 1d 13h 56m 41s fill-unit-cell
fill-unit-cell
October 17, 2023 18:48 1d 13h 56m 41s
Fix bug in Hall group perception with " for = files CMake Self-Hosted #335: Commit 1225015 pushed by ghutchis
October 17, 2023 18:37 1d 14h 7m 27s fill-unit-cell
fill-unit-cell
October 17, 2023 18:37 1d 14h 7m 27s
Add script command to create or remove bonding CMake Self-Hosted #334: Commit 27d7585 pushed by ghutchis
October 17, 2023 16:53 1d 15h 51m 50s add-bond-commands
add-bond-commands
October 17, 2023 16:53 1d 15h 51m 50s
Add alignView script command (e.g., for screenshots) CMake Self-Hosted #333: Commit d26d327 pushed by ghutchis
October 17, 2023 16:44 1d 16h 0m 16s reset-view-command
reset-view-command
October 17, 2023 16:44 1d 16h 0m 16s
Make sure "fill unit cell" generates copies on the unit cell too CMake Self-Hosted #332: Commit 6eaad7e pushed by ghutchis
October 17, 2023 16:37 1d 16h 7m 7s fill-unit-cell
fill-unit-cell
October 17, 2023 16:37 1d 16h 7m 7s
Add initial crystal and space group commands, including fillUnitCell CMake Self-Hosted #331: Commit 60f8b77 pushed by ghutchis
October 16, 2023 17:34 1d 15h 10m 9s fill-unit-cell
fill-unit-cell
October 16, 2023 17:34 1d 15h 10m 9s
More work CMake Self-Hosted #330: Commit 44a76c7 pushed by ghutchis
October 14, 2023 20:19 1d 12h 25m 39s new-forcefield-framework
new-forcefield-framework
October 14, 2023 20:19 1d 12h 25m 39s
Remove include paths CMake Self-Hosted #329: Commit d73b186 pushed by ghutchis
October 12, 2023 02:32 1d 6h 12m 23s new-forcefield-framework
new-forcefield-framework
October 12, 2023 02:32 1d 6h 12m 23s
Add support for unit cell optimizing through minimum distances CMake Self-Hosted #328: Commit 05bd338 pushed by ghutchis
October 12, 2023 00:50 1d 7h 54m 8s new-forcefield-framework
new-forcefield-framework
October 12, 2023 00:50 1d 7h 54m 8s
Add validation to the file format dialog CMake Self-Hosted #327: Commit 6c3a966 pushed by ghutchis
October 11, 2023 00:32 1d 8h 12m 14s validate-file-names
validate-file-names
October 11, 2023 00:32 1d 8h 12m 14s
Fix formatting CMake Self-Hosted #326: Commit 8554c95 pushed by ghutchis
October 10, 2023 21:24 1d 11h 20m 52s validate-file-names
validate-file-names
October 10, 2023 21:24 1d 11h 20m 52s