The CCP1GUI / News: Recent posts

Release 0.8 of the CCP1GUI is now available.

The changes in this release are described below.

If you have any problems with/queries regarding the CCP1GUI, please
get in contact with us via our mailing list at:

http://sourceforge.net/mailarchive/forum.php?forum_name=ccp1gui-users

* Removal of the reliance on Numeric/Scientific Python - wrappers
have been written so that we can use either numpy or Numeric if
they are available, and it is no longer a fatal error if neither
of them are present (although certain functionality will not be
available).
* Tools have been added to change the lengths of bonds and to
rotate fragments of molecules about a bond.
* An interface to the iPython shell has been added, to allow an
iPython shell to be opened from within the CCP1GUI.
* Images can now be saved as TIFF files.
* The molecular rendering code has been updated so that it is now
possible to view all the different renderers separately;
previously the sticks representation relied on the wireframe
representation being present.
* "Data summary" widgets have been added to the vector visualiser
classes so that information on the numerical data being
visualised can be seen.
* The GAMESS-UK output reader now returns trajectory objects and
vibration visualisers instead of just molecule objects.
* A single instance of FileIO objects can now read in multiple
files.
* The CCP1GUI should now be started by the ccp1gui.py file in the
main directory. This script checks for any import errors and
displays information on what modules need to be installed for
the CCP1GUI to function properly. This replaces the ccp1gui.sh
file under unix and ccp1gui.bat file under Windows.
* The unittesting framework has been updated and new tests
added. There is now a testall.py script in the main directory
that cycles through a number of these tests and provides a quick
way to check that the basic functionality is working.
* The documentation and project website have been updated.
* Additional examples have been added to the examples directory to
increase unittesting coverage.
* The molecular picking code has been updated so that it is now
possible to select atoms in the sphere representation without
the wireframe representation being present.
* Added the option to edit a grid that has been read in.
* Added menu option to get bond length and angle listing
* Save as now supports .res format.
* Load from file can now load GAMESS-UK output format.
* Improved handling of GAMESS-UK restarts (including a better
choice for directory defaults)
* Molecular editing now includes addition of fragments (a
selection of R groups and pi-bound ligands is added)
* Bug 2992807 with the "add fragment" tool has been fixed.
* Bug 2292810 with the MNDO calculation editor has ben fixed.

The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.

We have just released version 0.7.1 of the CCP1GUI.

This is the first release to include completely self-contained packages for Windows and Mac OSX, which we hope will make using the CCP1GUI much easier!... read more