dlonie
(David Lonie)
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- Name
- David Lonie
- Location
- Clarksville, TN
- Member Since
- Feb 27, 2009 (8 months)
- 3 public repos
- 3 followers
Following 4 githubbers and watching 6 repositories view all →
Public Repositories (3)
-
avogadro
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemist...
Forked from cryos/avogadro Fri Feb 27 16:49:28 -0800 2009
Last updated Sat Nov 07 07:16:48 -0800 2009
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avogadro-RandomDock
Use a random search to find and analyze docking configurations
Last updated Tue Aug 11 13:00:34 -0700 2009
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basket
BasKet Note Pads - an system for organizing information in KDE.
Forked from kelvie/basket Sat Apr 18 08:33:49 -0700 2009
Last updated Mon Mar 16 23:06:20 -0700 2009
Public Activity 
HEAD is 46b6f4d566b96eab9b03f0e2417e5f67ddb078b6
x
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ghutchis
committed
a8acb755:
Switch out a missing "untitled" string.
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ghutchis
committed
38ea677a:
Merge branch 'master' of git@github.com:ghutchis/avogadro
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ghutchis
committed
45f28df5:
Updated POTs. Will merge Launchpad shortly.
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ghutchis
committed
8f692cb4:
Disable Dalton generation -- not enough time for translations.
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ghutchis
committed
c8d90891:
Merge branch 'master' of git@github.com:ghutchis/avogadro
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ghutchis
committed
dd3e93b5:
Comments for translators about QM selection and EFP selection.
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ghutchis
committed
111ba0cd:
Update disambiguation of "loop" translations suggested by Konstantin Tokarev.
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ghutchis
committed
093e11ac:
Merge branch 'master' of git@github.com:ghutchis/avogadro
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ghutchis
committed
c931a22d:
Merge branch 'master' of git://github.com/Cyanat/avogadro
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ghutchis
committed
a3a19cf1:
Modified patch from Patch PR#2799140.
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ghutchis
committed
93ebee1f:
Merge branch 'master' of git@github.com:cryos/avogadro
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ghutchis
committed
b8b438d3:
Merge branch 'master' of git@github.com:cryos/avogadro
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timvdm
committed
ebbdaee2:
MainWindow: when opening a file, only create a new window if the current window is modified (isWindowModified).
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Cyanat
committed
e1491473:
Minor correction to Dalton Input File plugin.
-
Cyanat
committed
3e62ab6b:
Added keyword "nosymm" when asking for excitation energies.
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ghutchis
committed
54b51f6e:
Merge branch 'master' of git@github.com:ghutchis/avogadro
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ghutchis
committed
8b178d8c:
Merge branch 'master' of git@github.com:cryos/avogadro
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ghutchis
committed
cdd25d9d:
Merge branch 'master' of git@github.com:cryos/avogadro
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ghutchis
committed
01fa8669:
Merge branch 'master' of git@github.com:cryos/avogadro
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ghutchis
committed
f74f9113:
Check for Boost 1.40 now.
And 44 more commits...
HEAD is 67594a7e2e0d3837deacbc500ac596c56b4c8cdd
x
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dlonie
committed
67594a7e:
Move connections to constructors for spectra tabs.
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dlonie
committed
0a6d33f4:
DOS only: move connections to ctors
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dlonie
committed
8583c355:
Merge branch 'master' of github.com:cryos/avogadro into DOS
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timvdm
committed
76044952:
Make sure "multi-indent" python commands get parsed correctly.
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timvdm
committed
1bba96ee:
Merge branch 'master' of git@github.com:cryos/avogadro
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cryos
committed
2eaabb25:
Merge commit 'annulen/master'
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timvdm
committed
adf6a772:
Merge branch '1.0' of git@github.com:cryos/avogadro
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cryos
committed
cfddcfc9:
Changed all deletes on the network reply to deleteLater() calls.
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cryos
committed
abbccc65:
Fixed crash with Qt 4.5.3 - use deleteLater().
HEAD is f0350f06ea55e40ad01a207af9ba640127f63fc3
x
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dlonie
committed
f0350f06:
Merge branch 'DOS' of github.com:dlonie/avogadro into DOS
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dlonie
committed
ef71885d:
Merge branch 'master' of github.com:cryos/avogadro into DOS
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dlonie
committed
a6ccef2f:
Merge branch 'master' of git://github.com/annulen/avogadro into DOS
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Konstantin Tokarev
committed
21e49021:
Blocked old cartesian editor in propextension
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Konstantin Tokarev
committed
7f6cadf8:
Added Cartesian Editor to CMakeLists.txt
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Konstantin Tokarev
committed
0b7bbece:
Resource file for Cartesian Editor
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Konstantin Tokarev
committed
b9820f8c:
Added icons for Cartesian Editor - copied form avogadro/src/icons
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Konstantin Tokarev
committed
c15cb4d4:
Added extension "Cartesian Editor"
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timvdm
committed
545f8b10:
Remove debug output
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timvdm
committed
ae6391c7:
PythonTerminal extension: Allow selections in the python terminal widget without allowing to edit (i.e. delete) already processed commands
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timvdm
committed
726037a1:
Merge branch 'master' of git@github.com:cryos/avogadro
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timvdm
committed
e30c9348:
Fix python bindings for Molecule::numConformers
HEAD is 9a93b5fd467d7a76a058f004e7ef2b67c40c20d1
x
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dlonie
committed
9a93b5fd:
Merge branch 'master' of github.com:cryos/avogadro into DOS
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cryos
committed
083e3355:
Bumped build files in master to 1.1.0 - development versions.
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cryos
committed
4952ae0d:
Merge remote branch 'origin/master' into 1.0
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cryos
committed
c934f1c4:
Merge remote branch 'ghutchis/master' into 1.0
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ghutchis
committed
f15496aa:
Some changes for finding Gaussian. Works if your profile is set correctly.
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ghutchis
committed
ba35a0c0:
Whoops, just removed computeButton.
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ghutchis
committed
5d3eb98b:
Temporarily remove the "Compute..." button for 1.0 release.
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ghutchis
committed
d85bdf89:
Hide "Compute" button -- currently non-functional.
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ghutchis
committed
f2bf0cc3:
Add support to find the g09 binary, if available.
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ghutchis
committed
cc611d31:
Fix Mac compilation.
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cryos
committed
5463a91e:
Install the USE file into the versioned directory too - more flexible.
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ghutchis
committed
eed00800:
Merge branch '1.0' of git@github.com:cryos/avogadro
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cryos
committed
5ed186b0:
Bumped SO version to 1 for the release.
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ghutchis
committed
0e5ca5a7:
Merge branch '1.0' of git@github.com:cryos/avogadro
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cryos
committed
e6cc1a95:
Merge commit 'ghutchis/master' into 1.0
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cryos
committed
2c648a60:
Bumped the version number in preparation for the 1.0.0 release.
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ghutchis
committed
bace10f1:
Merge branch 'master' of git@github.com:ghutchis/avogadro
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ghutchis
committed
08dce203:
Final import of translations before 1.0.
HEAD is b1fa9b2f67804b44b9a64d94fec14c9770509281
x
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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
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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
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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
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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...
HEAD is 5e465b0414d2c35337769288763544b3344ba9bc
x
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timvdm
committed
5e465b04:
Merge branch 'master' of git@github.com:cryos/avogadro
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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.
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cryos
committed
67488b2b:
Bumped the plugin version number and config file versions - make clean required.
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timvdm
committed
13351b90:
Recognise SIP 2.4.9
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cryos
committed
3228233e:
Bumped the version number to 0.9.9 in preparation for tagging.
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ghutchis
committed
d5d3a5e5:
Merge branch 'master' of git://github.com/Cyanat/avogadro
-
ghutchis
committed
346fdda5:
Merge branch 'master' of git@github.com:ghutchis/avogadro
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ghutchis
committed
4e8ae788:
Merge branch 'spelling' of git://github.com/kbal/avogadro
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kbal
committed
55574bbb:
Fix spelling errors (Krazy).
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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.
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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
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ghutchis
committed
3c4ac4c7:
Convert all energies to kJ/mol for consistency.
HEAD is 3b35784cafecd179f0c38d09194851b4bb036593
x
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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.
HEAD is 43683447c10d842eb7720dd153c6cda37465f291
x
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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).
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ghutchis
committed
25eb29ca:
Merge branch 'master' of git://github.com/cstein/avogadro
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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.
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cryos
committed
3dc30a16:
std::vector::data() is not part of the STL - used &(v[0]) instead.
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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...
HEAD is f5d9f23de9dadae44428b50abbfb1e7e9a292f1b
x
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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.
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ghutchis
committed
da94646d:
Fix bug on Mac with progress bar remaining visible after file opens.
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ghutchis
committed
e4af1d86:
Disable updating the properties window if it's not visible.
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ghutchis
committed
d2ac9785:
Fix "problem" with MMFF94 dipole moments. Now actually gets MMFF94 charges.
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ghutchis
committed
cb883b91:
Fix Mac/Cocoa bug with enable/disable submenus when hiding and showing windows.
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ghutchis
committed
187469c2:
Fix bug with "extra" window when opening files. Now checks for default filename.
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ghutchis
committed
66f912e7:
Tracking down a Mac/Cocoa bug with enable/disable submenus.
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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.
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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
HEAD is 2c4ccb6e8cb396d3ffc5d2125233ef13f8f32610
x
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ghutchis
committed
1202754f:
Add support for formal charges. You can set them using the Atom Properties,
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ghutchis
committed
146a299e:
Fix PR#2839649 with L-Arg mistake.
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ghutchis
committed
59cde675:
Use MMFF94 to estimate dipole moment when available. On set of ~1000 molecules,
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ghutchis
committed
17971786:
Fix menu separators on Mac again.
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ghutchis
committed
8d50a13f:
Fix some Mac interface polish with Qt-Cocoa and Snow Leopard.
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ghutchis
committed
4b006d68:
Fix for bug report PR#2803076 -- adding implicit hydrogens to Li, Be, etc.
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ghutchis
committed
29489778:
Merge branch 'master' of git://github.com/cstein/avogadro
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ghutchis
committed
0198ec16:
If using Qt/Mac-Cocoa, make sure to install the "nib" directory.
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ghutchis
committed
fc2eafbc:
Patch from Burkhard Lück to fix labels in click-measure tool using German.
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ghutchis
committed
f5d9b1d9:
Merge branch 'master' of git@github.com:cryos/avogadro
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cstein
committed
b57cddea:
Placed the Dalton extension in the appropriate menu by renaming the .so file generated
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cstein
committed
ad324504:
Merge commit 'ghutchis/master'
-
cstein
committed
538fbbf7:
Merge commit 'cyanat/master'
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cstein
committed
c48b37b7:
Fixed the minor issues with ComboBoxes of previous commit.
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Cyanat
committed
b59cd6dd:
First basic implementation of Dalton Input File generator extension
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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...
HEAD is 9174a2ed8ec74cb7ea93090c4cbe74a39547783e
x
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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...
