dlonie's Profile

dlonie pushed to master at cryos/avogadro Mon Nov 23 08:35:56 -0800 2009

HEAD is d70cc9d8eade3109d2be6488cb29a4ad0165b724

Konstantin Tokarev committed d70cc9d8:

Fix for axes engine - I've forgotten to submit ui

dlonie pushed to master at dlonie/avogadro Mon Nov 23 08:35:46 -0800 2009

HEAD is d70cc9d8eade3109d2be6488cb29a4ad0165b724

Konstantin Tokarev committed d70cc9d8:

Fix for axes engine - I've forgotten to submit ui

dlonie deleted branch DOS at dlonie/avogadro Sun Nov 22 14:41:31 -0800 2009

Deleted branch was at dlonie/avogadro/tree/DOS

dlonie pushed to master at cryos/avogadro Sun Nov 22 14:39:23 -0800 2009

HEAD is c101a86d57ea71f039869689a975386bd1eac8e5

50 commits »

dlonie committed 9c88d4ed:

Use proper gaussian normalization on the cd spectra
dlonie committed 24e1700f:

Merge branch 'master' of git://github.com/cryos/avogadro into DOS
dlonie committed a7055a15:

Update to reflect name change in OB trunk.
dlonie committed 7782bb00:

Remove old options from a combo box before repopulating.
dlonie committed fce9bb2c:

Update old excited state data instead of replacing it.
dlonie committed 6899f991:

In case of extra whitespace, skip empty parts when loading spectra.
dlonie committed 07cabec5:

Remove a check that breaks spectra loading.
dlonie committed 48af781f:

Attach loaded spectra data to current molecule instead of creating a new one.
dlonie committed 1e52da67:

Added turbomole UV as a loadable spectra type.
dlonie committed 2744894c:

Added turbomole CD as a loadable spectra type.
dlonie committed cb78b794:

Changes to CD/UV plotting.
dlonie committed 0c46207e:

Fix to UV spectra
dlonie committed 879f8f34:

Added CD spectra
dlonie committed 8a313161:

Added in UV spectra
dlonie committed 4e0b60b6:

Persistent settings for DOS spectra.
dlonie committed 33982453:

Rename widget
dlonie committed 3aa7553a:

Added some options for visualizing DOS plots.
dlonie committed ca46897f:

Fix c/p error.
dlonie committed 77e55959:

Merge branch 'master' of github.com:dlonie/avogadro into DOS
root committed dd02c9be:

Forgot to include the DOS files earlier....

And 30 more commits...

dlonie pushed to master at dlonie/avogadro Sun Nov 22 14:39:02 -0800 2009

HEAD is c101a86d57ea71f039869689a975386bd1eac8e5

50 commits »

dlonie committed 9c88d4ed:

Use proper gaussian normalization on the cd spectra
dlonie committed 24e1700f:

Merge branch 'master' of git://github.com/cryos/avogadro into DOS
dlonie committed a7055a15:

Update to reflect name change in OB trunk.
dlonie committed 7782bb00:

Remove old options from a combo box before repopulating.
dlonie committed fce9bb2c:

Update old excited state data instead of replacing it.
dlonie committed 6899f991:

In case of extra whitespace, skip empty parts when loading spectra.
dlonie committed 07cabec5:

Remove a check that breaks spectra loading.
dlonie committed 48af781f:

Attach loaded spectra data to current molecule instead of creating a new one.
dlonie committed 1e52da67:

Added turbomole UV as a loadable spectra type.
dlonie committed 2744894c:

Added turbomole CD as a loadable spectra type.
dlonie committed cb78b794:

Changes to CD/UV plotting.
dlonie committed 0c46207e:

Fix to UV spectra
dlonie committed 879f8f34:

Added CD spectra
dlonie committed 8a313161:

Added in UV spectra
dlonie committed 4e0b60b6:

Persistent settings for DOS spectra.
dlonie committed 33982453:

Rename widget
dlonie committed 3aa7553a:

Added some options for visualizing DOS plots.
dlonie committed ca46897f:

Fix c/p error.
dlonie committed 77e55959:

Merge branch 'master' of github.com:dlonie/avogadro into DOS
root committed dd02c9be:

Forgot to include the DOS files earlier....

And 30 more commits...

dlonie pushed to DOS at dlonie/avogadro Sun Nov 22 14:37:20 -0800 2009

HEAD is 7eb9a9f3e96313785ef957667640f78d43e12e53

dlonie committed 7eb9a9f3:

Add ifdefs to select available spectra based on OB version.

dlonie pushed to DOS at dlonie/avogadro Sun Nov 22 13:57:17 -0800 2009

HEAD is 77dac0ba35c2d1e6eeeba3e3894b3b114aa49e6f

dlonie committed 77dac0ba:

Set compiler flag if OpenBabel trunk is being used.

dlonie pushed to master at cryos/avogadro Sun Nov 22 12:01:26 -0800 2009

HEAD is 76e55c4a14b5d076bab0da986f30a283934ae609

dlonie committed 76e55c4a:

Set compiler flag if OpenBabel trunk is being used.

dlonie pushed to master at dlonie/avogadro Sun Nov 22 12:01:18 -0800 2009

HEAD is 76e55c4a14b5d076bab0da986f30a283934ae609

dlonie committed 76e55c4a:

Set compiler flag if OpenBabel trunk is being used.

dlonie created branch 1.0 at dlonie/avogadro Thu Nov 19 16:12:31 -0800 2009

New branch is at dlonie/avogadro/tree/1.0

dlonie pushed to 1.0 at cryos/avogadro Thu Nov 19 16:12:22 -0800 2009

HEAD is 54e3650863ed91db059a405a24895c9971fc12a0

dlonie committed 54e36508:

Fix broken signals in GLWidget

dlonie pushed to master at cryos/avogadro Thu Nov 19 14:19:07 -0800 2009

HEAD is 8c11c147e6fbd2f8e86d65af172f2e217262cbae

7 commits »

dlonie pushed to master at dlonie/avogadro Thu Nov 19 14:18:48 -0800 2009

HEAD is 8c11c147e6fbd2f8e86d65af172f2e217262cbae

64 commits »

timvdm committed ac2b3e6b:

PythonTerminal extension: Allow selections in the python terminal widget without allowing to edit (i.e. delete) already processed commands
timvdm committed ecf23452:

Fix python bindings for Molecule::numConformers
ghutchis committed 1a6083cd:

Updated source requirements.
ghutchis committed 1f9ac5bd:

Update Mac language detection code -- now tested and confirmed for Qt-4.6.
ghutchis committed 60a597ca:

Updated POTs and translations.
ghutchis committed 4bd087b8:

Updated script from KDE -- fixes some problems with newer UI files.
ghutchis committed 4ef1653d:

Added Open Babel and Qt version numbers. Allow Git revision to be translated.
ghutchis committed 9f7dade8:

Add back "Compute..." button for GAMESS.
ghutchis committed a875f17a:

Add support for Qt-4.6 Mac language preferences.
ghutchis committed 9580aec3:

Set explicit MenuRole settings for appropriate actions. Should help translations on Mac.
ghutchis committed 48a4030e:

Update scripts -- used to grab contributors for Avo 1.0.
ghutchis committed 94e3baca:

Stripped PO files -- fixes bugs noted by Benoit and Annulen about untranslated messages (i.e., lupdate gets confused by obsolete translations).
ghutchis committed 2315dd02:

Updated with translation suggestions from annulen
ghutchis committed 2dde14aa:

Merge branch '1.0' of git@github.com:cryos/avogadro
ghutchis committed eb12d33f:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed f7eabc3d:

Merge branch '1.0' of git@github.com:cryos/avogadro
ghutchis committed bc0535e2:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed d8eec736:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 255077b7:

Merge branch '1.0' of git@github.com:cryos/avogadro
Cyanat committed 4a47c7e8:

Added option for multiply augmented cc basis sets.

And 44 more commits...

dlonie pushed to DOS at dlonie/avogadro Thu Nov 19 14:17:12 -0800 2009

HEAD is 76a944332010d66b3155e0177073dc73f1bb9cf8

2 commits »

dlonie started following kylewhit99 Mon Nov 16 10:29:16 -0800 2009

kylewhit99 has 0 public repos and 1 follower.

dlonie started following markslab Sun Nov 15 04:36:38 -0800 2009

markslab has 2 public repos and 1 follower.

dlonie pushed to master at cryos/avogadro Sat Nov 07 07:22:25 -0800 2009

HEAD is 46b6f4d566b96eab9b03f0e2417e5f67ddb078b6

2 commits »

dlonie pushed to 1.0 at cryos/avogadro Sat Nov 07 07:20:40 -0800 2009

HEAD is 96b5beeba35a6b74f1b567748fd19661e5e0a3cd

dlonie committed 96b5beeb:

Move connections to constructors for spectra tabs.

dlonie pushed to master at dlonie/avogadro Sat Nov 07 07:16:49 -0800 2009

HEAD is 46b6f4d566b96eab9b03f0e2417e5f67ddb078b6

64 commits »

ghutchis committed a8acb755:

Switch out a missing "untitled" string.
ghutchis committed 38ea677a:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 45f28df5:

Updated POTs. Will merge Launchpad shortly.
ghutchis committed 8f692cb4:

Disable Dalton generation -- not enough time for translations.
ghutchis committed c8d90891:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed dd3e93b5:

Comments for translators about QM selection and EFP selection.
ghutchis committed 111ba0cd:

Update disambiguation of "loop" translations suggested by Konstantin Tokarev.
ghutchis committed 093e11ac:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed c931a22d:

Merge branch 'master' of git://github.com/Cyanat/avogadro
ghutchis committed a3a19cf1:

Modified patch from Patch PR#2799140.
ghutchis committed 93ebee1f:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed b8b438d3:

Merge branch 'master' of git@github.com:cryos/avogadro
timvdm committed ebbdaee2:

MainWindow: when opening a file, only create a new window if the current window is modified (isWindowModified).
Cyanat committed e1491473:

Minor correction to Dalton Input File plugin.
Cyanat committed 3e62ab6b:

Added keyword "nosymm" when asking for excitation energies.
ghutchis committed 54b51f6e:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 8b178d8c:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed cdd25d9d:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 01fa8669:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed f74f9113:

Check for Boost 1.40 now.

And 44 more commits...

dlonie pushed to DOS at dlonie/avogadro Sat Nov 07 05:18:43 -0800 2009

HEAD is 67594a7e2e0d3837deacbc500ac596c56b4c8cdd

9 commits »

dlonie committed 67594a7e:

Move connections to constructors for spectra tabs.
dlonie committed 0a6d33f4:

DOS only: move connections to ctors
dlonie committed 8583c355:

Merge branch 'master' of github.com:cryos/avogadro into DOS
timvdm committed 76044952:

Make sure "multi-indent" python commands get parsed correctly.
timvdm committed 1bba96ee:

Merge branch 'master' of git@github.com:cryos/avogadro
cryos committed 2eaabb25:

Merge commit 'annulen/master'
timvdm committed adf6a772:

Merge branch '1.0' of git@github.com:cryos/avogadro
cryos committed cfddcfc9:

Changed all deletes on the network reply to deleteLater() calls.
cryos committed abbccc65:

Fixed crash with Qt 4.5.3 - use deleteLater().

dlonie pushed to DOS at dlonie/avogadro Sun Nov 01 07:14:27 -0800 2009

HEAD is f0350f06ea55e40ad01a207af9ba640127f63fc3

12 commits »

dlonie committed f0350f06:

Merge branch 'DOS' of github.com:dlonie/avogadro into DOS
dlonie committed ef71885d:

Merge branch 'master' of github.com:cryos/avogadro into DOS
dlonie committed a6ccef2f:

Merge branch 'master' of git://github.com/annulen/avogadro into DOS
Konstantin Tokarev committed 21e49021:

Blocked old cartesian editor in propextension
Konstantin Tokarev committed 7f6cadf8:

Added Cartesian Editor to CMakeLists.txt
Konstantin Tokarev committed 0b7bbece:

Resource file for Cartesian Editor
Konstantin Tokarev committed b9820f8c:

Added icons for Cartesian Editor - copied form avogadro/src/icons
Konstantin Tokarev committed c15cb4d4:

Added extension "Cartesian Editor"
timvdm committed 545f8b10:

Remove debug output
timvdm committed ae6391c7:

PythonTerminal extension: Allow selections in the python terminal widget without allowing to edit (i.e. delete) already processed commands
timvdm committed 726037a1:

Merge branch 'master' of git@github.com:cryos/avogadro
timvdm committed e30c9348:

Fix python bindings for Molecule::numConformers

dlonie pushed to DOS at dlonie/avogadro Mon Oct 26 05:52:38 -0700 2009

HEAD is 1c772f12442916ad4b63fc677fa8b4f8d050d9e2

3 commits »

dlonie pushed to DOS at dlonie/avogadro Sat Oct 24 09:13:28 -0700 2009

HEAD is 86a4dad9352baf053cb6aea6f1f20acf678d1a1a

2 commits »

dlonie pushed to DOS at dlonie/avogadro Sat Oct 24 06:40:32 -0700 2009

HEAD is 9a93b5fd467d7a76a058f004e7ef2b67c40c20d1

18 commits »

dlonie committed 9a93b5fd:

Merge branch 'master' of github.com:cryos/avogadro into DOS
cryos committed 083e3355:

Bumped build files in master to 1.1.0 - development versions.
cryos committed 4952ae0d:

Merge remote branch 'origin/master' into 1.0
cryos committed c934f1c4:

Merge remote branch 'ghutchis/master' into 1.0
ghutchis committed f15496aa:

Some changes for finding Gaussian. Works if your profile is set correctly.
ghutchis committed ba35a0c0:

Whoops, just removed computeButton.
ghutchis committed 5d3eb98b:

Temporarily remove the "Compute..." button for 1.0 release.
ghutchis committed d85bdf89:

Hide "Compute" button -- currently non-functional.
ghutchis committed f2bf0cc3:

Add support to find the g09 binary, if available.
ghutchis committed cc611d31:

Fix Mac compilation.
cryos committed 5463a91e:

Install the USE file into the versioned directory too - more flexible.
ghutchis committed eed00800:

Merge branch '1.0' of git@github.com:cryos/avogadro
cryos committed 5ed186b0:

Bumped SO version to 1 for the release.
ghutchis committed 0e5ca5a7:

Merge branch '1.0' of git@github.com:cryos/avogadro
cryos committed e6cc1a95:

Merge commit 'ghutchis/master' into 1.0
cryos committed 2c648a60:

Bumped the version number in preparation for the 1.0.0 release.
ghutchis committed bace10f1:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 08dce203:

Final import of translations before 1.0.

dlonie pushed to DOS at dlonie/avogadro Sat Oct 24 06:03:00 -0700 2009

HEAD is b1fa9b2f67804b44b9a64d94fec14c9770509281

29 commits »

ghutchis committed a8acb755:

Switch out a missing "untitled" string.
ghutchis committed 38ea677a:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 45f28df5:

Updated POTs. Will merge Launchpad shortly.
ghutchis committed 8f692cb4:

Disable Dalton generation -- not enough time for translations.
ghutchis committed c8d90891:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed dd3e93b5:

Comments for translators about QM selection and EFP selection.
ghutchis committed 111ba0cd:

Update disambiguation of "loop" translations suggested by Konstantin Tokarev.
ghutchis committed 093e11ac:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed c931a22d:

Merge branch 'master' of git://github.com/Cyanat/avogadro
ghutchis committed a3a19cf1:

Modified patch from Patch PR#2799140.
ghutchis committed 93ebee1f:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed b8b438d3:

Merge branch 'master' of git@github.com:cryos/avogadro
timvdm committed ebbdaee2:

MainWindow: when opening a file, only create a new window if the current window is modified (isWindowModified).
Cyanat committed e1491473:

Minor correction to Dalton Input File plugin.
Cyanat committed 3e62ab6b:

Added keyword "nosymm" when asking for excitation energies.
ghutchis committed 54b51f6e:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 8b178d8c:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed cdd25d9d:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 01fa8669:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed f74f9113:

Check for Boost 1.40 now.

And 9 more commits...

dlonie pushed to master at dlonie/avogadro Mon Oct 19 05:52:52 -0700 2009

HEAD is 5e465b0414d2c35337769288763544b3344ba9bc

15 commits »

timvdm committed 5e465b04:

Merge branch 'master' of git@github.com:cryos/avogadro
timvdm committed 22b95fde:

WIN32: Don't attempt to create QM files on windows -- these should be copied from a linux build to avoid unicode problems with the translations [just place the QM files in avogadro/src and libavogadro/src] We could add the QM files to git but since there are only a handful of people building on windows, the downsides seem to outweigh the benefits. If not copied, Avogadro still build but will be untranslated.
cryos committed 67488b2b:

Bumped the plugin version number and config file versions - make clean required.
timvdm committed 13351b90:

Recognise SIP 2.4.9
cryos committed 3228233e:

Bumped the version number to 0.9.9 in preparation for tagging.
ghutchis committed d5d3a5e5:

Merge branch 'master' of git://github.com/Cyanat/avogadro
ghutchis committed 346fdda5:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 4e8ae788:

Merge branch 'spelling' of git://github.com/kbal/avogadro
Kristof Bal committed 55574bbb:

Fix spelling errors (Krazy).
ghutchis committed 8a56a553:

Latest Launchpad Translations.
Cyanat committed effdc6ad:

Extended the Dalton input file plugin and renamed the gaussian extension to inputfile extension to make it more general.
ghutchis committed 403c4c12:

Don't correct for pH when adding H atoms to 2D->3D conversion.
ghutchis committed 1708cda8:

Fix bug 2825731 -- make Gaussian z-matrix more like GaussView to help TURBOMOLE users.
ghutchis committed 978e11a9:

Fix more vibration bugs. Now arrow keys work correctly, and old vibrations don't reappear.x
ghutchis committed 3c4ac4c7:

Convert all energies to kJ/mol for consistency.

dlonie pushed to DOS at dlonie/avogadro Mon Oct 19 05:52:37 -0700 2009

HEAD is 3b35784cafecd179f0c38d09194851b4bb036593

16 commits »

dlonie committed 3b35784c:

Merge branch 'master' of github.com:cryos/avogadro into DOS
timvdm committed 5e465b04:

Merge branch 'master' of git@github.com:cryos/avogadro
timvdm committed 22b95fde:

WIN32: Don't attempt to create QM files on windows -- these should be copied from a linux build to avoid unicode problems with the translations [just place the QM files in avogadro/src and libavogadro/src] We could add the QM files to git but since there are only a handful of people building on windows, the downsides seem to outweigh the benefits. If not copied, Avogadro still build but will be untranslated.
cryos committed 67488b2b:

Bumped the plugin version number and config file versions - make clean required.
timvdm committed 13351b90:

Recognise SIP 2.4.9
cryos committed 3228233e:

Bumped the version number to 0.9.9 in preparation for tagging.
ghutchis committed d5d3a5e5:

Merge branch 'master' of git://github.com/Cyanat/avogadro
ghutchis committed 346fdda5:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 4e8ae788:

Merge branch 'spelling' of git://github.com/kbal/avogadro
Kristof Bal committed 55574bbb:

Fix spelling errors (Krazy).
ghutchis committed 8a56a553:

Latest Launchpad Translations.
Cyanat committed effdc6ad:

Extended the Dalton input file plugin and renamed the gaussian extension to inputfile extension to make it more general.
ghutchis committed 403c4c12:

Don't correct for pH when adding H atoms to 2D->3D conversion.
ghutchis committed 1708cda8:

Fix bug 2825731 -- make Gaussian z-matrix more like GaussView to help TURBOMOLE users.
ghutchis committed 978e11a9:

Fix more vibration bugs. Now arrow keys work correctly, and old vibrations don't reappear.x
ghutchis committed 3c4ac4c7:

Convert all energies to kJ/mol for consistency.

dlonie pushed to master at dlonie/avogadro Tue Oct 13 15:07:30 -0700 2009

HEAD is 43683447c10d842eb7720dd153c6cda37465f291

66 commits »

timvdm committed 75c96042:

Molecule::energies(): make sure the returned energies QList has an energy for each conformer (i.e. resize it if needed). Same for Molecule::energy(int).
ghutchis committed 25eb29ca:

Merge branch 'master' of git://github.com/cstein/avogadro
ghutchis committed b508d53b:

Updated with Launchpad translations.
Kristof Bal committed ad77eec6:

Fixed icon name in desktop file
cstein committed cc39d7da:

Added all GAMESS keywords to the highlighter.
cryos committed 6744e0f2:

Only display the MO meshes if both are ready.
cryos committed 918a0983:

Merge commit 'ghutchis/master'
cryos committed 7d0c3c77:

Fixed some issues with file modification and saving.
cryos committed e2cb2f19:

Bumped version number to 0.9.8 in preparation for new release.
cryos committed be9f9428:

Use Color3f to store colors in Mesh, port other classes.
cryos committed a604c4dc:

Small fix to incorrect use of inline keyword.
cryos committed 6e502811:

Added simple color class that uses 3 floats to store color.
cryos committed e68170d6:

Added some locking back into the draw tool.
cryos committed 88f842ee:

Extra logic for locking the molecule and updating geometry.
cryos committed 323426bd:

Removed the function level locks in the Molecule class.
ghutchis committed 46b476b6:

Updated translations from Launchpad.
timvdm committed 971136f7:

Fix setAllConformers to just replace all conformers (and make sure there is always at least one conformer). See doxygen comments for more info. There is also a unit test for this in moleculetest.cpp.
cryos committed 3dc30a16:

std::vector::data() is not part of the STL - used &(v[0]) instead.
cryos committed 9df97e87:

Just use float, rather than GLFloat for colors.
cryos committed efc7eb8b:

Use at least the OpenGL 1.1 calls to load geometry onto the card.

And 46 more commits...

dlonie pushed to DOS at dlonie/avogadro Tue Oct 13 15:06:41 -0700 2009

HEAD is f5d9f23de9dadae44428b50abbfb1e7e9a292f1b

16 commits »

dlonie committed f5d9f23d:

Merge branch 'master' of github.com:cryos/avogadro into DOS
ghutchis committed 43683447:

Fix vibration crash in recent versions -- don't always free conformer memory. We save it for vibrations.
ghutchis committed da94646d:

Fix bug on Mac with progress bar remaining visible after file opens.
ghutchis committed e4af1d86:

Disable updating the properties window if it's not visible.
ghutchis committed d2ac9785:

Fix "problem" with MMFF94 dipole moments. Now actually gets MMFF94 charges.
ghutchis committed cb883b91:

Fix Mac/Cocoa bug with enable/disable submenus when hiding and showing windows.
ghutchis committed 187469c2:

Fix bug with "extra" window when opening files. Now checks for default filename.
ghutchis committed 66f912e7:

Tracking down a Mac/Cocoa bug with enable/disable submenus.
ghutchis committed efbd9b79:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed bb093cdd:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed f16600ab:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 86cf1d5b:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 2e201817:

More debugging looking for vibration crash.
ghutchis committed fb46008d:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 2b2f2471:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 43c94aba:

Merge branch 'master' of git@github.com:cryos/avogadro

dlonie pushed to DOS at dlonie/avogadro Tue Oct 13 15:00:37 -0700 2009

HEAD is 2c4ccb6e8cb396d3ffc5d2125233ef13f8f32610

30 commits »

ghutchis committed 1202754f:

Add support for formal charges. You can set them using the Atom Properties,
ghutchis committed 146a299e:

Fix PR#2839649 with L-Arg mistake.
ghutchis committed 59cde675:

Use MMFF94 to estimate dipole moment when available. On set of ~1000 molecules,
ghutchis committed 17971786:

Fix menu separators on Mac again.
ghutchis committed 8d50a13f:

Fix some Mac interface polish with Qt-Cocoa and Snow Leopard.
ghutchis committed 4b006d68:

Fix for bug report PR#2803076 -- adding implicit hydrogens to Li, Be, etc.
ghutchis committed 29489778:

Merge branch 'master' of git://github.com/cstein/avogadro
ghutchis committed 0198ec16:

If using Qt/Mac-Cocoa, make sure to install the "nib" directory.
ghutchis committed fc2eafbc:

Patch from Burkhard Lück to fix labels in click-measure tool using German.
ghutchis committed f5d9b1d9:

Merge branch 'master' of git@github.com:cryos/avogadro
cstein committed b57cddea:

Placed the Dalton extension in the appropriate menu by renaming the .so file generated
cstein committed ad324504:

Merge commit 'ghutchis/master'
cstein committed 538fbbf7:

Merge commit 'cyanat/master'
cstein committed c48b37b7:

Fixed the minor issues with ComboBoxes of previous commit.
Cyanat committed b59cd6dd:

First basic implementation of Dalton Input File generator extension
cstein committed b3a167a6:

Fixed bug "Error in GAMESS advanced setup menu - ID: 2836316"
ghutchis committed 165895c4:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 0b1ca082:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 3fb4ae5a:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 25eb29ca:

Merge branch 'master' of git://github.com/cstein/avogadro

And 10 more commits...

dlonie pushed to DOS at dlonie/avogadro Tue Oct 06 07:52:53 -0700 2009

HEAD is 9174a2ed8ec74cb7ea93090c4cbe74a39547783e

25 commits »

timvdm committed 42c4c91e:

ForceField extension: show "busy" progress bar while doing weighted conformer search
timvdm committed 75c96042:

Molecule::energies(): make sure the returned energies QList has an energy for each conformer (i.e. resize it if needed). Same for Molecule::energy(int).
ghutchis committed b508d53b:

Updated with Launchpad translations.
Kristof Bal committed ad77eec6:

Fixed icon name in desktop file
cstein committed cc39d7da:

Added all GAMESS keywords to the highlighter.
cryos committed 6744e0f2:

Only display the MO meshes if both are ready.
cryos committed 918a0983:

Merge commit 'ghutchis/master'
cryos committed 7d0c3c77:

Fixed some issues with file modification and saving.
cryos committed e2cb2f19:

Bumped version number to 0.9.8 in preparation for new release.
cryos committed be9f9428:

Use Color3f to store colors in Mesh, port other classes.
cryos committed a604c4dc:

Small fix to incorrect use of inline keyword.
cryos committed 6e502811:

Added simple color class that uses 3 floats to store color.
cryos committed e68170d6:

Added some locking back into the draw tool.
cryos committed 88f842ee:

Extra logic for locking the molecule and updating geometry.
cryos committed 323426bd:

Removed the function level locks in the Molecule class.
ghutchis committed 46b476b6:

Updated translations from Launchpad.
timvdm committed 971136f7:

Fix setAllConformers to just replace all conformers (and make sure there is always at least one conformer). See doxygen comments for more info. There is also a unit test for this in moleculetest.cpp.
cryos committed 3dc30a16:

std::vector::data() is not part of the STL - used &(v[0]) instead.
cryos committed 9df97e87:

Just use float, rather than GLFloat for colors.
cryos committed efc7eb8b:

Use at least the OpenGL 1.1 calls to load geometry onto the card.

And 5 more commits...

dlonie started following ezurek Sat Oct 03 12:39:12 -0700 2009

ezurek has 0 public repos and 2 followers.

dlonie pushed to master at dlonie/avogadro-XtalOpt Wed Sep 30 17:46:54 -0700 2009

HEAD is fa0acca3150be181e06f8a822f0bdea16f547ed9

dlonie committed fa0acca3:

Update KPOINTS and POTCAR files when changing opt steps.

dlonie pushed to master at dlonie/avogadro-XtalOpt Tue Sep 29 10:23:40 -0700 2009

HEAD is 18f812bca222800faa6f1690c0e6e57f461b032e

dlonie committed 18f812bc:

Fix leq/geq bug.

dlonie (David Lonie)

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