Cif2cell

Back on track again after the little mishap in version 0.4.3.
Mostly, this release greatly extends the support for non-standard
space group settings. The program now handles almost all of the
ICSD database, and should detect any setting that is not handled
and exit with an error message.

Under the hood, the handling of the space group data has been
extensively modified to make it easy to handle non-standard settings.
The program now uses Hall symbols internally, because all the time
having to parse the poorly standardized and/or non-unique
Hermann-Mauguin symbols almost drove me insane.

--------------------------------------------------------------

Due to problems with covering all possibilites for writing
Hermann-Mauguin symbols, version 0.4.3 was unable to support
large portions of popular CIF databases, and was removed
from the downloading section here. This will be fixed shortly
in an upcoming release, meanwhile use 0.4.2.

* Reworked the space group information stored internally to
more flexible and pythonic formats.
* The code should now handle all reasonably normal settings
(anything selectable in the Bilbao Crystallographic server)
and choke in a controlled way on anything else (things like
face centered monoclinic settings, which are by convention
represented in an equivalent base-centered monoclinic setting).

With thanks to Henning Glawe for reporting some irregular behaviour.

--------------------------------------------------------------

Fixed serious bug in the cell generation. All users should immediately
upgrade from version 0.4.1.

--------------------------------------------------------------

Major new release.
* A lot of tidying up under the hood.
* Now comes with an unfinished manual.
* A --setup-all flag that attempts to do a more "complete" setup.
Presently only available for VASP.
* Sorting of atoms in a supercell is possible.
* Primitive/conventional cell treatment completely consistent
for trigonal/rhombohedral systems. By default the minimal
rhombohedral cell is chosen, and with --no-reduce you get
the hexagonal cell.
* Outputting charge state.
* Exporting reference data in BibTeX format.
* A LOT of bugfixes.

--------------------------------------------------------------

* Fixed problem in setup script that made some files not install properly.
* Bugfixes in supercell generation.
* Speeding up the program a bit (previous version could be very
slow in some circumstances).

--------------------------------------------------------------

* Setting up symmetry operations in matrix/translation vector format+
output of these to CASTEP. NOTE: Not yet available for supercells.
* Bugfixes in cell generation without space group information
and EMTO interface.
* Some tidying up of the source code, splitting over more files,
introducing some more convenient classes etc.

--------------------------------------------------------------