dlonie's Profile

dlonie pushed to master at dlonie/avogadro Fri Feb 05 02:59:58 -0800 2010

HEAD is a52ef24032d5926c3d27ec8d05a8651070209b97

dlonie committed a52ef240:

Fix to spectratype_ir.cpp. Using scaling and widening together was broken.

dlonie pushed to master at dlonie/avogadro Tue Feb 02 07:56:10 -0800 2010

HEAD is dee8a19617ca971aa057a67fdbd17379d8d153d2

dlonie committed dee8a196:

Added VASP test directory with DOS info to testfiles/ -- Open CONTCAR in avogadro to load

dlonie pushed to master at dlonie/avogadro Tue Feb 02 07:52:04 -0800 2010

HEAD is b7e2a9507fb52c813cddd0aab4fb4f8a860891fd

dlonie committed b7e2a950:

Added Turbomol CD and UV output to testfiles (must be loaded manually in the Spectra extension.

dlonie started watching annulen/avogadro Tue Feb 02 07:41:21 -0800 2010

avogadro's description:

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

dlonie pushed to master at dlonie/avogadro Tue Jan 26 13:27:30 -0800 2010

HEAD is 1bb4fb0827aa200896da9a1bbc0dce4016cd1b3a

2 commits »

dlonie pushed to master at dlonie/avogadro Tue Jan 26 12:41:54 -0800 2010

HEAD is 749a799d44679be65dca53befb95941d6556628b

21 commits »

cryos committed 9c304f03:

Updated the submission URL for CDash.
cryos committed 88525210:

Removed merge conflict lines that were accidentally committed.
dlonie committed 612d4c74:

Merge branch 'master' of github.com:cryos/avogadro
dlonie committed ee23fd8a:

Merge branch 'master' of git://github.com/annulen/avogadro
Geoff Hutchison committed 953039ad:

Pushed version to 1.1.0 again -- probably from a 1.0 branch merge.
Geoff Hutchison committed d1c2f3ff:

Merge branch 'master' of git://github.com/annulen/avogadro
Konstantin Tokarev committed 332c90aa:

Changed 'Custom Value' to 'Custom Vector' in dipole settings
Konstantin Tokarev committed bebb2e06:

Improved label style "Symbol & Number in Group" - now "1" isn't displayed if there is only one atom of certain element
Konstantin Tokarev committed 98befa1e:

Re-ordered types of atom labels in labelsettinswidget
Konstantin Tokarev committed 4890f0e5:

Increased width of listView to kill Hscrollbar in Russian localization
Konstantin Tokarev committed 6a4697ea:

Moved new numbering scheme from OB to Avogadro - eliminated dependence on non-accepted patch to OB
Konstantin Tokarev committed b634bc9a:

Eleminated segfault by removing label preview
Konstantin Tokarev committed 15093cc5:

Size of properties dialog now depends on rows and columns number; made it resizable under Fluxbox
Konstantin Tokarev committed 0e0f3da9:

Added support for changing of labels font color, but still can't change font
Konstantin Tokarev committed 99926b72:

Improved UI of labelsettingswidget; now will compile with unmodified OB (without new label type)
Konstantin Tokarev committed f79096fc:

Added X,Y,Z columns to Atom Properties
Konstantin Tokarev committed b18f4509:

Fix for axes engine - I've forgotten to submit ui
Konstantin Tokarev committed d6e09271:

Added SizeGrip for spectra dialog (for correct resize under Fluxbox)
Konstantin Tokarev committed c7e0d45d:

New Label type: Symbol & Number in group (requires patch for OB which wasn't accepted yet)
Konstantin Tokarev committed 53fbd2c7:

Labels can be moved from atoms on arbitrary vector

And 1 more commits...

dlonie pushed to master at dlonie/avogadro-RandomDock Wed Jan 20 08:39:27 -0800 2010

HEAD is 638116ba5b9fc97afae1d8c09a39bc0e63e8b767

dlonie committed 638116ba:

Possible workaround to the kekulize crash we've been seeing. Needs testing.

dlonie pushed to master at dlonie/avogadro Mon Jan 18 15:31:47 -0800 2010

HEAD is 32cc9ad5923516e0d3afcf879146f6e0f8d0e223

David Lonie committed 32cc9ad5:

Fix to build system for OB trunk detection

dlonie pushed to master at cryos/avogadro Sun Nov 29 11:48:42 -0800 2009

HEAD is 612d4c748cc99fb1981aefc936946468ff1338bf

2 commits »

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 »

Tim Vandermeersch committed ac2b3e6b:

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

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

Updated source requirements.
Geoff Hutchison 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
Geoff Hutchison committed f7eabc3d:

Merge branch '1.0' of git@github.com:cryos/avogadro
Geoff Hutchison 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
Geoff Hutchison committed 45f28df5:

Updated POTs. Will merge Launchpad shortly.
Geoff Hutchison committed 8f692cb4:

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

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

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

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

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

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

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

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

Merge branch 'master' of git@github.com:cryos/avogadro
Tim Vandermeersch 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
Geoff Hutchison committed 8b178d8c:

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

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

Merge branch 'master' of git@github.com:cryos/avogadro
Geoff Hutchison 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
Tim Vandermeersch committed 76044952:

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

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

Merge commit 'annulen/master'
Tim Vandermeersch 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"
Tim Vandermeersch committed 545f8b10:

Remove debug output
Tim Vandermeersch committed ae6391c7:

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

Merge branch 'master' of git@github.com:cryos/avogadro
Tim Vandermeersch 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
Geoff Hutchison 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
Geoff Hutchison committed 45f28df5:

Updated POTs. Will merge Launchpad shortly.
Geoff Hutchison committed 8f692cb4:

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

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

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

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

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

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

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

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

Merge branch 'master' of git@github.com:cryos/avogadro
Tim Vandermeersch 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
Geoff Hutchison committed 8b178d8c:

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

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

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

Tim Vandermeersch committed 5e465b04:

Merge branch 'master' of git@github.com:cryos/avogadro
Tim Vandermeersch 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.
Tim Vandermeersch committed 13351b90:

Recognise SIP 2.4.9
cryos committed 3228233e:

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

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

Merge branch 'master' of git@github.com:ghutchis/avogadro
Geoff Hutchison 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.
Geoff Hutchison committed 403c4c12:

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

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

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

Convert all energies to kJ/mol for consistency.

dlonie (David Lonie)

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