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Parse more MOPAC aux properties including coordinates CMake Self-Hosted #700: Commit 12e5037 pushed by ghutchis
December 5, 2024 16:52 1d 15h 52m 33s parse-more-mopac-aux
parse-more-mopac-aux
December 5, 2024 16:52 1d 15h 52m 33s
Temporarily remove tmate action to get build log CMake Self-Hosted #699: Commit cca5857 pushed by ghutchis
December 5, 2024 00:35 1d 8h 9m 39s restore-default-win-build
restore-default-win-build
December 5, 2024 00:35 1d 8h 9m 39s
Only run sign-path build on push, not pull requests CMake Self-Hosted #698: Commit cf8bb23 pushed by ghutchis
December 4, 2024 20:22 4h 12m 36s restore-default-win-build
restore-default-win-build
December 4, 2024 20:22 4h 12m 36s
Try Windows 2019 image CMake Self-Hosted #697: Commit 88aa2da pushed by ghutchis
December 4, 2024 18:18 2h 4m 6s restore-default-win-build
restore-default-win-build
December 4, 2024 18:18 2h 4m 6s
Restore the default Windows build CMake Self-Hosted #696: Commit 50e7be5 pushed by ghutchis
December 4, 2024 16:58 1h 20m 32s restore-default-win-build
restore-default-win-build
December 4, 2024 16:58 1h 20m 32s
Use relative energies for conformer table CMake Self-Hosted #695: Commit 99cd8f3 pushed by ghutchis
December 4, 2024 04:59 1d 3h 46m 2s add-conformer-properties
add-conformer-properties
December 4, 2024 04:59 1d 3h 46m 2s
Fixup to make sure columns expand properly CMake Self-Hosted #694: Commit d4dcec0 pushed by ghutchis
December 3, 2024 23:18 5h 41m 1s add-conformer-properties
add-conformer-properties
December 3, 2024 23:18 5h 41m 1s
Ensure all energies are grabbed in a trajectory CMake Self-Hosted #693: Commit fd94c68 pushed by ghutchis
December 3, 2024 21:26 1h 51m 9s add-conformer-properties
add-conformer-properties
December 3, 2024 21:26 1h 51m 9s
Add an initial conformer property window CMake Self-Hosted #692: Commit 7682af5 pushed by ghutchis
December 3, 2024 20:25 1h 1m 24s add-conformer-properties
add-conformer-properties
December 3, 2024 20:25 1h 1m 24s
Merge branch 'master' into msgpack-calcs CMake Self-Hosted #691: Commit 3f72754 pushed by ghutchis
November 30, 2024 18:07 1d 19h 13m 4s msgpack-calcs
msgpack-calcs
November 30, 2024 18:07 1d 19h 13m 4s
Unbundle all charge and forcefield scripts CMake Self-Hosted #690: Commit 44c9698 pushed by ghutchis
November 30, 2024 18:05 1d 19h 15m 4s unbundle-python-scripts
unbundle-python-scripts
November 30, 2024 18:05 1d 19h 15m 4s
Add support for reading DNA / RNA backbones CMake Self-Hosted #689: Commit 2ace4ec pushed by ghutchis
November 30, 2024 16:12 1d 21h 8m 10s dna-backbone-support
dna-backbone-support
November 30, 2024 16:12 1d 21h 8m 10s
Use a deferred start to initialize force fields CMake Self-Hosted #688: Commit 6f2dfec pushed by ghutchis
November 30, 2024 13:53 1d 23h 27m 23s cache-scripts
cache-scripts
November 30, 2024 13:53 1d 23h 27m 23s
When possible, load script names from cache CMake Self-Hosted #687: Commit c9c992a pushed by ghutchis
November 30, 2024 01:27 12h 25m 55s cache-scripts
cache-scripts
November 30, 2024 01:27 12h 25m 55s
Parse CHELPG charges from Orca output too CMake Self-Hosted #686: Commit 369a8f2 pushed by ghutchis
November 30, 2024 00:23 1d 8h 21m 55s orca-chelpg
orca-chelpg
November 30, 2024 00:23 1d 8h 21m 55s
Update comment headers to new format (missed some in prev effort) CMake Self-Hosted #685: Commit 0c54fa7 pushed by ghutchis
November 29, 2024 17:28 1d 15h 16m 35s update-header-comments
update-header-comments
November 29, 2024 17:28 1d 15h 16m 35s
Fix unit test for new XYZ precision CMake Self-Hosted #684: Commit f94d30d pushed by ghutchis
November 29, 2024 16:43 1d 16h 1m 11s xyz-precision
xyz-precision
November 29, 2024 16:43 1d 16h 1m 11s
Added normalization -- needs testing CMake Self-Hosted #683: Commit 37b95d5 pushed by ghutchis
November 28, 2024 23:01 1d 9h 44m 0s implement-g-orbitals
implement-g-orbitals
November 28, 2024 23:01 1d 9h 44m 0s
Click to insert a fragment would leave dummy atoms CMake Self-Hosted #682: Commit 50cb77a pushed by ghutchis
November 28, 2024 21:52 1d 10h 52m 17s insert-template-dummy
insert-template-dummy
November 28, 2024 21:52 1d 10h 52m 17s
Initial work. Compiles but not normalized CMake Self-Hosted #681: Commit 9b261c6 pushed by ghutchis
November 28, 2024 21:17 1h 43m 56s implement-g-orbitals
implement-g-orbitals
November 28, 2024 21:17 1h 43m 56s
Add decimal precision as per forum debate (10 decimals) CMake Self-Hosted #680: Commit 22dacf2 pushed by ghutchis
November 26, 2024 20:04 1d 23h 49m 53s xyz-precision
xyz-precision
November 26, 2024 20:04 1d 23h 49m 53s
Add support for MBIS variant of Hirshfeld charges in Orca CMake Self-Hosted #679: Commit 6b051ff pushed by ghutchis
November 26, 2024 17:21 2d 2h 33m 26s orca-mbis
orca-mbis
November 26, 2024 17:21 2d 2h 33m 26s
Only sign Windows releases since they require manual approval CMake Self-Hosted #678: Commit 243a201 pushed by ghutchis
November 26, 2024 00:03 1d 8h 41m 43s master
master
November 26, 2024 00:03 1d 8h 41m 43s
Fixup partial charge parsing in Orca and display in colors CMake Self-Hosted #677: Commit 3e1149c pushed by ghutchis
November 25, 2024 22:22 1d 10h 22m 17s more-molecular-properties
more-molecular-properties
November 25, 2024 22:22 1d 10h 22m 17s
Move to release certificate signing on Windows CMake Self-Hosted #676: Commit 60bfefc pushed by ghutchis
November 25, 2024 22:17 1d 10h 27m 36s windows-release-signing
windows-release-signing
November 25, 2024 22:17 1d 10h 27m 36s