PIEFACE v1.1.0

PIEFACE v1.1.0

July 2017 Update to PIEFACE, fixing a number of bugs and improving functionality

Improvements

• PIEFACE now includes an update checker, to check if a newer version has been released. This is run automatically when starting EllipsoidGUI, or alternatively from Help->Check for Updates. Updates can be accessed from the command line (CifEllipsoid) using the -V flag.

• If installed as a python package (e.g. using pip) tests can now be run when loaded, using pieface.self_test().

Other fixes

• Added the ability to read multi-phase CIF files from the command line, using -b flag. Similar functionality will be added to the GUI in a future release.
• Other updates and bug-fixes, thanks to those who have reported them.

PIEFACE v1.0.0

PIEFACE v1.0.0 release notes

First public release of PIEFACE (Polyhedra Inscribing Ellipsoids for Analysing Coordination Environments)

PIEFACE is intended to fit ellipsoids to crystallographic polyhedra, for analysing distortions.
This release represents the code used to generate the original research publication:

J. Cumby and J. P. Attfield, Ellipsoidal Analysis of Coordination Polyhedra, Nature Communications (2017).

Documentation can be found on ReadtheDocs.

The windows installer (WinSetup_PIEFACE_1.0.0.0.exe) has been tested on both 32-bit and 64-bit versions, and is recommended for Windows users. Installation from sources or PyPI (using pip) has been tested on Windows (Enthought Canopy) and Linux (Ubuntu 14.04 LTS). Full installation instructions can be found in the documentation.