Jens Thomas committed [981698]

Fix for the bug reported by John Kendrick and A...

Jens Thomas committed [4deef5]

Changed my email address

Jens Thomas committed [0fb4a0]

Shouldn't have been committed.

Jens Thomas committed [3feb95]

Initial revision

Jens Thomas committed [e38dc5]

Updated installation documentation. Still needs...

Paul Sherwood committed [b9bf0c]

fix a silly bug in this mornings checking (inco...

Jens Thomas committed [590d66]

Small change to ensure unit specifier is picked...

Paul Sherwood committed [96718d]

debug=0

Paul Sherwood committed [839300]

I decided all objects should have a get_name me...

Jens Thomas committed [968679]

The way that linecache.checkcache is implemente...

Jens Thomas committed [b7d851]

Updated the documentation and corrected some sp...

Paul Sherwood committed [58abf4]

corrected units problem in irregular grids

Paul Sherwood committed [3a6885]

added to methods

Paul Sherwood committed [809eb7]

a couple of checks to avoid returning None from...

Jens Thomas committed [773b83]

Pointed the index page at the FAQ.

Paul Sherwood committed [66b2d7]

test again

Jens Thomas committed [8f8aa8]

Tweaked things so that the Query widget should ...

Paul Sherwood committed [96f8ff]

moved basis and ecp output into separate method...

Paul Sherwood committed [f4940b]

The object now decides whether to load the mole...

Paul Sherwood committed [0702e9]

sphere drawing chooses radii according to the m...

Jens Thomas committed [56f2cc]

The beginnings of an FAQ. At the momement this ...

Jens Thomas committed [45cd63]

Added the 'geometry' keyword to the parsing of ...

Jens Thomas committed [c0254a]

Test of mail.

Paul Sherwood committed [4198b0]

first faltering steps in unix process managemen...

Jens Thomas committed [04d653]

Corrected a duff ftp address.

Paul Sherwood committed [455463]

Quite a lot of work here, probably to be honest...

Paul Sherwood committed [60300e]

fix to support reading of punfile format zmatri...

Paul Sherwood committed [e03e3c]

main change is a switch of old autoz function (...

Jens Thomas committed [4f0dab]

Included link to tutorial on the construction a...

Jens Thomas committed [68c62e]

Main now checks if it can import the relevant l...

Paul Sherwood committed [0b13bb]

trivial commit, checking use of sourceforge fro...

Jens Thomas committed [c63944]

Jens Thomas committed [bad206]

Embaressing screw-up on my part - forgot to add...

Paul Sherwood committed [e446eb]

correction to activate switch between vdw and c...

Jens Thomas committed [34d0df]

The GAMESS-UK output reader now pops up a dialo...

Paul Sherwood committed [b3220e]

added a simple invocation script and a test imp...

Paul Sherwood committed [90ae8a]

swiched module name (hangover from directory re...

Jens Thomas committed [8b351d]

Added a load of ballon help strings that are di...

Jens Thomas committed [4f32f4]

Paul's removal of some debug statements carried...

Paul Sherwood committed [79dec2]

added a function to select all atoms directly c...

Jens Thomas committed [e1ca36]

Changed the label of the Quit command to Close.

Jens Thomas committed [3afeba]

Small fix as Python < 2.3 doesn't have the __fi...

Jens Thomas committed [fb96f0]

New piccys to go with the updated documentation.

Jens Thomas committed [5b9f38]

This script now no longer needs to set the PYTH...

Jens Thomas committed [7c0743]

Various small fixed to the GAMESS-UK input pars...

Jens Thomas committed [7ed181]

A number of small fixes.

Jens Thomas committed [346b31]

A selector widget that contains a drag'n'drop l...

Paul Sherwood committed [4f1f5c]

store all error messages when calculating carte...

Paul Sherwood committed [3bb510]

main change is designed to restore error messag...

Jens Thomas committed [4bd78a]

Add the "opti" flag to the punch directive when...

Jens Thomas committed [5d1d26]

Have implemented an "All Visualiser" class for ...

Jens Thomas committed [ca4800]

Hitting the play button starts the movie from t...

Jens Thomas committed [36e3b4]

Last checkin has busted the play feature - this...

Jens Thomas committed [48e602]

Substantially rehashed installation notes as th...

Jens Thomas committed [71aaa4]

Events are now not bound to tags, but the tag i...

Jens Thomas committed [303841]

Fixed a couple of bugs in the selection tools a...

Jens Thomas committed [b969a5]

Fixed the play functionality.

Paul Sherwood committed [bf3d84]

revised CRD writer,

Paul Sherwood committed [3c4455]

fix atom typing error in charmm crd reader

Jens Thomas committed [0f3aea]

Removed the patently stupid warning about not f...

Jens Thomas committed [cc846b]

Updated installation documentation to reflect t...

Jens Thomas committed [73f06d]

New installation notes for individual platforms.

Paul Sherwood committed [2c12af]

introduced use of jobmanager class to allow exe...

Jens Thomas committed [a3d067]

Paul committing Jens's changes related to nativ...

Paul Sherwood committed [0dec6c]

corrected capability string settings 'sticks' a...

Paul Sherwood committed [65ab16]

relative path stored for gamess-uk output, (bet...

Paul Sherwood committed [601477]

after switching the display mode we had a probl...

Jens Thomas committed [3fb9c7]

Zmatrix class doesn't have a method called get_...

Jens Thomas committed [67550f]

Thought I should at least mention about the scr...

Paul Sherwood committed [5495f7]

support for molden, an extra class to wrap suit...

Jens Thomas committed [3f1d9c]

Make the determination of the atom's symbol fro...

Paul Sherwood committed [2a4096]

reinstated the method of showing selection by c...

Jens Thomas committed [63a633]

vtkProbeFilter doesn't have a GetOutput method,...

Paul Sherwood committed [5a3f08]

removed GVB as an scftype option (no way to inp...

Paul Sherwood committed [4205ce]

added output file to the View menu (it will get...

Paul Sherwood committed [4667a2]

explanatory error msg

Jens Thomas committed [f1627b]

Last? bit of Jens's vtk/smeagol stuff being com...

Jens Thomas committed [b0d0ab]

Overrode the userdelete function of the MegaTop...

Paul Sherwood committed [ac6c43]

corrected label Spin to Spin Multiplicity

Paul Sherwood committed [5f1038]

fixed initialisation when there are no atoms pr...

Paul Sherwood committed [97dcb9]

added cubereader interface

Jens Thomas committed [8fbe48]

Fixed the bug that prevented HOMO/LUMO 3 & 5 fr...

Paul Sherwood committed [4656f1]

added config and trajectory readers (still not ...

Paul Sherwood committed [02f143]

Jens Thomas committed [4f0754]

Change to a url.

Jens Thomas committed [82302f]

Gave the widget and title & fixed a typo.

Jens Thomas committed [dec5e1]

The offset returned by the window manager could...

Jens Thomas committed [990611]

Have just been informed that both C++ and Java ...

Paul Sherwood committed [736d28]

preliminary interface for molpro

Jens Thomas committed [df26cb]

Small tweak so that the zmatrix reader can dete...

Jens Thomas committed [9c869a]

Path to the help module was still pointing at t...

Paul Sherwood committed [952149]

fix a problem with the code I just added to mol...

Jens Thomas committed [0f416b]

Fix to a url

Jens Thomas committed [183de0]

A README for the ccp1gui, as I'm about to put a...

Paul Sherwood committed [c465e7]

simple driver for molden (probably only linux a...

Paul Sherwood committed [ac0e41]

fix molden reader for when atomic number sectio...

Jens Thomas committed [e09b1e]

Fixed regular expression so that it can deal wi...

Jens Thomas committed [2d4015]

Tweaked the GAMESS-UK input parser so that it c...

Jens Thomas committed [85a47b]

Added a test that looks for a script named "run...

Paul Sherwood committed [4abb99]

typos