timvdm (Tim Vandermeersch)

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Name: Tim Vandermeersch

Email

Website/Blog: http://timvdm.blogspot.com

Location: Belgium

Member Since: Dec 21, 2008 (10 months)

9 public repos
5 followers

Public Repositories (9)

- 18
- 2
avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemist...

Forked from cryos/avogadro Sun Dec 28 11:49:25 -0800 2008

Last updated Thu Nov 05 10:18:27 -0800 2009
- 2
- 2
OBForceField

new set of force field classes for OpenBabel (very experimental)

Last updated Mon Nov 02 04:18:42 -0800 2009
- 1
- 2
Molsketch

Molsketch 2D molecular editor

Last updated Sun Oct 11 06:18:12 -0700 2009
- 1
- 1
openbabel-trunk

Last updated Mon Oct 05 07:05:48 -0700 2009
- 1
- 1
ChemBrowser

A file manager for 2D/3D chemistry data.

Last updated Thu Sep 17 13:58:01 -0700 2009
- 3
- 4
openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Forked from ghutchis/openbabel Sun Jan 04 17:02:33 -0800 2009

Last updated Mon Jun 29 14:57:49 -0700 2009
- 1
- 3
OBDepict

2D molecule depiction using openbabel and various image/graphics API's (currently ImageMagick++, ...

Last updated Sun May 17 15:27:48 -0700 2009
- 0
- 1
openbabel-eigen2

Last updated Sat Jan 17 18:09:53 -0800 2009
- 0
- 1
avogadro-scripts

avogadro python scripts

Last updated Tue Dec 23 19:33:33 -0800 2008

Public Activity

timvdm pushed to master at cryos/avogadro Thu Nov 05 10:18:55 -0800 2009

HEAD is 7604495220d404618731b0332dd6cda23f48baa3

5 commits »

timvdm pushed to master at timvdm/avogadro Thu Nov 05 10:18:27 -0800 2009

HEAD is 7604495220d404618731b0332dd6cda23f48baa3

8 commits »

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'
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 pushed to 1.0 at cryos/avogadro Tue Nov 03 06:07:15 -0800 2009

HEAD is 52514c9392871331caf39c10de28eda3d0476dcc

timvdm pushed to master at timvdm/OBForceField Mon Nov 02 04:18:43 -0800 2009

HEAD is 4e165525dc95cb26ac99260f235f14e8169c90b7

4 commits »

timvdm pushed to master at timvdm/OBForceField Mon Nov 02 04:08:38 -0800 2009

HEAD is 0dba359b53c6a7de75ce4a7bd96c777bf174204f

timvdm committed 0dba359b:

Implement MMFF94Type and port MMFF94 bond stratching term

timvdm pushed to 1.0 at cryos/avogadro Sat Oct 31 16:13:51 -0700 2009

HEAD is 9946d1f44a7f78ed73dc2fc8cc8906fcf9d54d20

11 commits »

timvdm committed 9946d1f4:

Set version to 1.0.1 (I accedently included cryos' bump to 1.1.0 commit before)
timvdm committed 36293a7b:

Merge branch 'master' of git://github.com/annulen/avogadro into 1.0
timvdm committed 74f6170f:

PythonTerminal: Handle Key_Home as a special case
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"
cryos committed 52514c93:

Changed all deletes on the network reply to deleteLater() calls.
cryos committed 8ffdb4ff:

Fixed crash with Qt 4.5.3 - use deleteLater().
cryos committed 083e3355:

Bumped build files in master to 1.1.0 - development versions.

timvdm created branch 1.0 at timvdm/avogadro Sat Oct 31 16:13:35 -0700 2009

New branch is at timvdm/avogadro/tree/1.0

timvdm pushed to master at timvdm/avogadro Sat Oct 31 16:13:24 -0700 2009

HEAD is adf6a772823c7831e6eb83051dd09eb2e200fa9d

3 commits »

timvdm pushed to 1.0 at cryos/avogadro Fri Oct 30 01:53:33 -0700 2009

HEAD is edb43e20634ce8c9936634dcab78832e7e15643b

3 commits »

timvdm pushed to master at cryos/avogadro Thu Oct 29 14:05:58 -0700 2009

HEAD is 545f8b101eec04048aae60523605944a2b10c41e

timvdm committed 545f8b10:

Remove debug output

timvdm pushed to master at timvdm/avogadro Thu Oct 29 14:05:55 -0700 2009

HEAD is 545f8b101eec04048aae60523605944a2b10c41e

timvdm committed 545f8b10:

Remove debug output

timvdm pushed to master at cryos/avogadro Thu Oct 29 13:56:16 -0700 2009

HEAD is ae6391c79d3e035717125e0d40362ab644404480

timvdm committed ae6391c7:

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

timvdm pushed to master at timvdm/avogadro Thu Oct 29 13:56:11 -0700 2009

HEAD is ae6391c79d3e035717125e0d40362ab644404480

5 commits »

timvdm pushed to master at cryos/avogadro Thu Oct 29 12:45:04 -0700 2009

HEAD is 726037a15305af90f7f57e90e1f2f292fec9bcb4

2 commits »

timvdm pushed to master at timvdm/avogadro Thu Oct 29 12:26:55 -0700 2009

HEAD is e30c93484fa88ab2472179726fc02507fc622e2a

timvdm committed e30c9348:

Fix python bindings for Molecule::numConformers

timvdm pushed to master at timvdm/avogadro Fri Oct 23 11:40:26 -0700 2009

HEAD is 4952ae0d8d856918838a0ee883def8ccc386e2e4

16 commits »

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.

timvdm pushed to master at cryos/avogadro Fri Oct 23 10:19:23 -0700 2009

HEAD is 663ee6263b226a2f25045660e8f4a5430cc14967

timvdm committed 663ee626:

Add python wrapper for Atom::formalCharge/Atom::setFormalCharge

timvdm pushed to master at timvdm/avogadro Fri Oct 23 10:19:17 -0700 2009

HEAD is 663ee6263b226a2f25045660e8f4a5430cc14967

timvdm committed 663ee626:

Add python wrapper for Atom::formalCharge/Atom::setFormalCharge

timvdm pushed to master at cryos/avogadro Fri Oct 23 10:16:09 -0700 2009

HEAD is 479d377dc632920b5fd65dcbb24f31987a3b31f0

timvdm committed 479d377d:

Fix python wrapper for PluginManager

timvdm pushed to master at timvdm/avogadro Fri Oct 23 10:15:58 -0700 2009

HEAD is 479d377dc632920b5fd65dcbb24f31987a3b31f0

timvdm committed 479d377d:

Fix python wrapper for PluginManager

timvdm pushed to master at timvdm/avogadro Fri Oct 23 02:16:35 -0700 2009

HEAD is 45ba785aecf4941c5855b17a865a604649fbec7f

25 commits »

ghutchis committed 60726729:

Latest Launchpad Translations.
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
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 5 more commits...

timvdm pushed to master at cryos/avogadro Mon Oct 19 14:41:59 -0700 2009

HEAD is ebbdaee2b1473a5125e3d384a7631d342e2657ae

timvdm committed ebbdaee2:

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

timvdm pushed to master at timvdm/avogadro Mon Oct 19 14:41:52 -0700 2009

HEAD is ebbdaee2b1473a5125e3d384a7631d342e2657ae

timvdm committed ebbdaee2:

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

timvdm pushed to master at cryos/avogadro Sun Oct 18 10:58:54 -0700 2009

HEAD is 5e465b0414d2c35337769288763544b3344ba9bc

2 commits »

timvdm pushed to master at timvdm/avogadro Sun Oct 18 10:58:50 -0700 2009

HEAD is 5e465b0414d2c35337769288763544b3344ba9bc

2 commits »

timvdm pushed to master at timvdm/avogadro Sun Oct 18 10:57:49 -0700 2009

HEAD is 22b95fde6ac326298ff514e07b58a97b6ca88539

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.

timvdm pushed to master at cryos/avogadro Sun Oct 18 09:33:31 -0700 2009

HEAD is 13351b90e40c8ab549d2df198e8a947b153704fc

timvdm committed 13351b90:

Recognise SIP 2.4.9

timvdm pushed to master at timvdm/avogadro Sun Oct 18 09:33:15 -0700 2009

HEAD is 13351b90e40c8ab549d2df198e8a947b153704fc

timvdm committed 13351b90:

Recognise SIP 2.4.9

timvdm pushed to master at timvdm/avogadro Sun Oct 18 01:20:16 -0700 2009

HEAD is 3228233e9352ea7a1cd66ae12a94dc83c5dda895

33 commits »

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
cryos committed 77ff6277:

Made UpdateCheck a singleton, fixed segfault with Qt 4.5.3.
ghutchis committed f16600ab:

Merge branch 'master' of git@github.com:cryos/avogadro
cryos committed efcfc8b2:

Fixed the ribbon engine after changes to primitives.
cryos committed 56974501:

Disabled the update checking code by default, causes segfaults with Qt 4.5.3.
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
cryos committed 71a10398:

Removed unused m_pos variable.
ghutchis committed 2b2f2471:

Merge branch 'master' of git@github.com:ghutchis/avogadro
ghutchis committed 69b9f2fa:

First step for debugging vibration & animation. Attempt to lock Molecule more.
ghutchis committed 43c94aba:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed 04bace2f:

Merge branch 'master' of git@github.com:cryos/avogadro
ghutchis committed ce432862:

Updated with recent translatable strings, including formal charges.

And 13 more commits...

timvdm pushed to master at timvdm/OBForceField Mon Oct 12 11:47:03 -0700 2009

HEAD is 9f9bf7480c8e90f58dd407a70e4394cd6cdd24b5

timvdm committed 9f9bf748:

Add OBNbrList class + unit test

timvdm pushed to master at timvdm/OBForceField Sun Oct 11 14:18:00 -0700 2009

HEAD is 293c568a98fcdbcca6b2f9ac8a2a9eda70bab8cb

10 commits »

timvdm committed 293c568a:

Remove obsolete include
timvdm committed 93dc088d:

Remove OBCutOffGrid (to be replaced by OBNbrList)
timvdm committed 7e7b3647:

Add documentation + small small changes to OBFFType (add some default implementations, data members (e.g. m_atoms, m_bonds, ...) are protected and accessible by subclasses)
timvdm committed 16e0590d:

src/forceterms/angle.cpp
timvdm committed d4155a91:

Define TESTDATADIR as ${CMAKE_SOURCE_DIR}/tests/ (and use it)
timvdm committed 0d98f08b:

Define DATADIR as ${CMAKE_SOURCE_DIR}/data
timvdm committed b68f45a8:

gafftype.[h/cpp]: Make sure function signatures match the ones from OBFFType (unsigned int vs. size_t)
timvdm committed b3545c66:

Merge branch 'master' of git://github.com/eajfpeters/OBForceField
eajfpeters committed 93b19b5f:

Redesigned forcefields implementation
eajfpeters committed 5080d446:

Parameter file for GAFF forcefield

timvdm pushed to master at timvdm/Molsketch Sun Oct 11 06:18:12 -0700 2009

HEAD is 491c2dbffb1a474ac32dfe9821d6b7ecd7ebf123

timvdm committed 491c2dbf:

src/minimise.h: Fix compile errors (include files) for WIN32 compilation

timvdm pushed to master at cryos/avogadro Sat Oct 10 06:47:39 -0700 2009

HEAD is c767e360207dc7d4df400dfc5667c0c5f4c1e926

timvdm committed c767e360:

libavogadro/src/extensions/propmodel.cpp: Fix compile error

timvdm pushed to master at timvdm/avogadro Sat Oct 10 06:47:29 -0700 2009

HEAD is c767e360207dc7d4df400dfc5667c0c5f4c1e926

21 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 1 more commits...

timvdm pushed to master at cryos/avogadro Tue Oct 06 07:22:13 -0700 2009

HEAD is d064d52c862d9aa2ef56369518d21abe8929fe45

timvdm committed d064d52c:

Python: toPyQt(): convert GLWidget to QWdiget instead of QGLWidget (was not working here...)