dlonie's Profile

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
kbal 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
kbal 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 1 follower.

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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