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Parse more MOPAC aux properties including coordinates Build Flatpak #65: Commit 12e5037 pushed by ghutchis
December 5, 2024 16:52 1h 11m 2s parse-more-mopac-aux
parse-more-mopac-aux
December 5, 2024 16:52 1h 11m 2s
Temporarily remove tmate action to get build log Build Flatpak #64: Commit cca5857 pushed by ghutchis
December 5, 2024 00:35 1h 10m 4s restore-default-win-build
restore-default-win-build
December 5, 2024 00:35 1h 10m 4s
Only run sign-path build on push, not pull requests Build Flatpak #63: Commit cf8bb23 pushed by ghutchis
December 4, 2024 20:22 1h 12m 29s restore-default-win-build
restore-default-win-build
December 4, 2024 20:22 1h 12m 29s
Try Windows 2019 image Build Flatpak #62: Commit 88aa2da pushed by ghutchis
December 4, 2024 18:18 1h 10m 50s restore-default-win-build
restore-default-win-build
December 4, 2024 18:18 1h 10m 50s
Restore the default Windows build Build Flatpak #61: Commit 50e7be5 pushed by ghutchis
December 4, 2024 16:58 1h 11m 45s restore-default-win-build
restore-default-win-build
December 4, 2024 16:58 1h 11m 45s
Use relative energies for conformer table Build Flatpak #60: Commit 99cd8f3 pushed by ghutchis
December 4, 2024 04:59 1h 11m 34s add-conformer-properties
add-conformer-properties
December 4, 2024 04:59 1h 11m 34s
Fixup to make sure columns expand properly Build Flatpak #59: Commit d4dcec0 pushed by ghutchis
December 3, 2024 23:18 1h 11m 43s add-conformer-properties
add-conformer-properties
December 3, 2024 23:18 1h 11m 43s
Ensure all energies are grabbed in a trajectory Build Flatpak #58: Commit fd94c68 pushed by ghutchis
December 3, 2024 21:26 1h 11m 5s add-conformer-properties
add-conformer-properties
December 3, 2024 21:26 1h 11m 5s
Add an initial conformer property window Build Flatpak #57: Commit 7682af5 pushed by ghutchis
December 3, 2024 20:25 1h 10m 41s add-conformer-properties
add-conformer-properties
December 3, 2024 20:25 1h 10m 41s
Merge branch 'master' into msgpack-calcs Build Flatpak #56: Commit 3f72754 pushed by ghutchis
November 30, 2024 18:07 1h 10m 14s msgpack-calcs
msgpack-calcs
November 30, 2024 18:07 1h 10m 14s
Unbundle all charge and forcefield scripts Build Flatpak #55: Commit 44c9698 pushed by ghutchis
November 30, 2024 18:05 1h 10m 7s unbundle-python-scripts
unbundle-python-scripts
November 30, 2024 18:05 1h 10m 7s
Add support for reading DNA / RNA backbones Build Flatpak #54: Commit 2ace4ec pushed by ghutchis
November 30, 2024 16:12 1h 10m 31s dna-backbone-support
dna-backbone-support
November 30, 2024 16:12 1h 10m 31s
Use a deferred start to initialize force fields Build Flatpak #53: Commit 6f2dfec pushed by ghutchis
November 30, 2024 13:53 1h 12m 37s cache-scripts
cache-scripts
November 30, 2024 13:53 1h 12m 37s
When possible, load script names from cache Build Flatpak #52: Commit c9c992a pushed by ghutchis
November 30, 2024 01:27 1h 9m 28s cache-scripts
cache-scripts
November 30, 2024 01:27 1h 9m 28s
Parse CHELPG charges from Orca output too Build Flatpak #51: Commit 369a8f2 pushed by ghutchis
November 30, 2024 00:23 1h 9m 40s orca-chelpg
orca-chelpg
November 30, 2024 00:23 1h 9m 40s
Update comment headers to new format (missed some in prev effort) Build Flatpak #50: Commit 0c54fa7 pushed by ghutchis
November 29, 2024 17:28 1h 10m 28s update-header-comments
update-header-comments
November 29, 2024 17:28 1h 10m 28s
Fix unit test for new XYZ precision Build Flatpak #49: Commit f94d30d pushed by ghutchis
November 29, 2024 16:43 1h 9m 41s xyz-precision
xyz-precision
November 29, 2024 16:43 1h 9m 41s
Added normalization -- needs testing Build Flatpak #48: Commit 37b95d5 pushed by ghutchis
November 28, 2024 23:01 1h 9m 37s implement-g-orbitals
implement-g-orbitals
November 28, 2024 23:01 1h 9m 37s
Click to insert a fragment would leave dummy atoms Build Flatpak #47: Commit 50cb77a pushed by ghutchis
November 28, 2024 21:52 1h 9m 47s insert-template-dummy
insert-template-dummy
November 28, 2024 21:52 1h 9m 47s
Initial work. Compiles but not normalized Build Flatpak #46: Commit 9b261c6 pushed by ghutchis
November 28, 2024 21:17 51m 7s implement-g-orbitals
implement-g-orbitals
November 28, 2024 21:17 51m 7s
Add decimal precision as per forum debate (10 decimals) Build Flatpak #45: Commit 22dacf2 pushed by ghutchis
November 26, 2024 20:04 1h 10m 26s xyz-precision
xyz-precision
November 26, 2024 20:04 1h 10m 26s
Add support for MBIS variant of Hirshfeld charges in Orca Build Flatpak #44: Commit 6b051ff pushed by ghutchis
November 26, 2024 17:21 1h 13m 47s orca-mbis
orca-mbis
November 26, 2024 17:21 1h 13m 47s
Only sign Windows releases since they require manual approval Build Flatpak #43: Commit 243a201 pushed by ghutchis
November 26, 2024 00:03 1h 10m 31s master
master
November 26, 2024 00:03 1h 10m 31s
Fixup partial charge parsing in Orca and display in colors Build Flatpak #42: Commit 3e1149c pushed by ghutchis
November 25, 2024 22:22 1h 10m 46s more-molecular-properties
more-molecular-properties
November 25, 2024 22:22 1h 10m 46s
Move to release certificate signing on Windows Build Flatpak #41: Commit 60bfefc pushed by ghutchis
November 25, 2024 22:17 1h 15m 8s windows-release-signing
windows-release-signing
November 25, 2024 22:17 1h 15m 8s