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Add back all the energy terms for further debugging Linux Build Matrix #24: Commit 671d346 pushed by ghutchis
February 17, 2025 17:15 37m 20s add-uff
add-uff
February 17, 2025 17:15 37m 20s
Fixed up some atom typings Linux Build Matrix #23: Commit 94c4693 pushed by ghutchis
February 15, 2025 21:04 38m 3s add-uff
add-uff
February 15, 2025 21:04 38m 3s
Make sure to cancel "Insert SMILES" Linux Build Matrix #22: Commit 53e5fc9 pushed by ghutchis
February 14, 2025 20:44 36m 31s fix-cancel-build-smiles
fix-cancel-build-smiles
February 14, 2025 20:44 36m 31s
Use real UFF angle terms Linux Build Matrix #21: Commit 0c60322 pushed by ghutchis
February 11, 2025 22:20 37m 45s add-uff
add-uff
February 11, 2025 22:20 37m 45s
Draw layer icons from theme if available and dark/light options Linux Build Matrix #20: Commit bf6b371 pushed by ghutchis
February 11, 2025 19:13 37m 19s fix-dark-mode-bugs
fix-dark-mode-bugs
February 11, 2025 19:13 37m 19s
Make sure to use default text and document-close icons Linux Build Matrix #19: Commit 93ea617 pushed by ghutchis
February 11, 2025 15:52 37m 24s fix-dark-mode-bugs
fix-dark-mode-bugs
February 11, 2025 15:52 37m 24s
Make sure to delete bonds even when "adjust hydrogens" is off Linux Build Matrix #18: Commit 0e96e96 pushed by ghutchis
February 10, 2025 22:33 36m 11s fix-draw-delete-bonds
fix-draw-delete-bonds
February 10, 2025 22:33 36m 11s
Add an out-of-plane angle energy for UFF Linux Build Matrix #17: Commit b75c9ff pushed by ghutchis
February 10, 2025 03:50 36m 44s add-uff
add-uff
February 10, 2025 03:50 36m 44s
Implemented torsion and VdW energy terms Linux Build Matrix #16: Commit c5c211c pushed by ghutchis
February 9, 2025 03:11 36m 59s add-uff
add-uff
February 9, 2025 03:11 36m 59s
Switch to numeric derivatives for now Linux Build Matrix #15: Commit 07be02a pushed by ghutchis
February 7, 2025 22:20 36m 26s add-uff
add-uff
February 7, 2025 22:20 36m 26s
Add an internal implementation of UFF - currently just bonds Linux Build Matrix #14: Commit 86e36e2 pushed by ghutchis
February 5, 2025 20:09 38m 17s add-uff
add-uff
February 5, 2025 20:09 38m 17s
Make sure Gaussian fchk orbitals are read with eV energies Linux Build Matrix #13: Commit 14ab1f2 pushed by ghutchis
January 30, 2025 17:20 37m 25s fix-fchk-orbital-energies
fix-fchk-orbital-energies
January 30, 2025 17:20 37m 25s
Fix MDL test - off-by-one in line length for M CHG etc. Linux Build Matrix #12: Commit 6cf3503 pushed by ghutchis
January 23, 2025 18:24 6h 0m 39s harden-file-readers
harden-file-readers
January 23, 2025 18:24 6h 0m 39s
Check to add bonds of valid atoms Linux Build Matrix #11: Commit 9380c41 pushed by ghutchis
January 23, 2025 17:49 35m 12s harden-file-readers
harden-file-readers
January 23, 2025 17:49 35m 12s
Check line lengths before getting substrings Linux Build Matrix #10: Commit a1e0b0c pushed by ghutchis
January 23, 2025 17:43 6m 49s harden-file-readers
harden-file-readers
January 23, 2025 17:43 6m 49s
Check for invalid atomic numbers Linux Build Matrix #9: Commit be37e1d pushed by ghutchis
January 23, 2025 17:21 22m 45s harden-file-readers
harden-file-readers
January 23, 2025 17:21 22m 45s
Make sure bond orders are only set on valid bonds Linux Build Matrix #8: Commit 5bb5487 pushed by ghutchis
January 23, 2025 16:52 29m 28s harden-file-readers
harden-file-readers
January 23, 2025 16:52 29m 28s
Add a unit test for empty files Linux Build Matrix #7: Commit 34189df pushed by ghutchis
January 23, 2025 15:58 53m 47s harden-file-readers
harden-file-readers
January 23, 2025 15:58 53m 47s
Add more checks for EOF, short lines, etc. Linux Build Matrix #6: Commit eed3018 pushed by ghutchis
January 23, 2025 00:31 6h 0m 13s harden-file-readers
harden-file-readers
January 23, 2025 00:31 6h 0m 13s
Bump build to 1.100.0 for release Linux Build Matrix #5: Commit 7d428b0 pushed by ghutchis
January 21, 2025 15:48 39m 7s bump-version-1-100
bump-version-1-100
January 21, 2025 15:48 39m 7s
Bump build to 1.99.0 for release Linux Build Matrix #4: Commit d75d942 pushed by ghutchis
January 21, 2025 15:46 1m 34s bump-version-1-100
bump-version-1-100
January 21, 2025 15:46 1m 34s
Fix backwards-compatibility test Linux Build Matrix #3: Commit 079510f pushed by ghutchis
January 21, 2025 02:32 6h 0m 17s cjson-contains
cjson-contains
January 21, 2025 02:32 6h 0m 17s
Add some defensive tests for cjson using new .contains() syntax Linux Build Matrix #2: Commit 536f1af pushed by ghutchis
January 21, 2025 01:40 52m 2s cjson-contains
cjson-contains
January 21, 2025 01:40 52m 2s
Only build MoleQueue tests when requested Linux Build Matrix #1: Commit 1b0e954 pushed by ghutchis
January 21, 2025 00:22 37m 8s fixup-qt-tests
fixup-qt-tests
January 21, 2025 00:22 37m 8s