A python script to build a 3D bond valence sum map of a crystal structure.
If you have any questions, bug reports or suggestions for modifications please email Matthew Dyer using
Archived packages of version 0.4 of the python script bvs_mapping.py, an installation script setup.py and an example script make_map.py can be downloaded using the following links:
Download the script by right-clicking on the Download link above and selecting "Save Link As" from the menu.
Version 0.4 - 18 April 2017 - Source was made compatible with later versions of ase.
Version 0.3 - This may be useful for people with older versions of ase (e.g. the default installed version in Ubuntu. It can be downloaded here as a tar.gz package or a zip package.
bvs_mapping.py is distributed under the terms of the GNU General Public Licence. The full licence can be downloaded here or found at http://www.gnu.org/licenses.
First extract the files from the package you downloaded.
You can then install the bvs_mapping.py package into your python distribution using
python setup.py install
from within the directory holding the extracted files. (Note, you may need to be the superuser / administrator to do this)
As a python script, you must have a working version of python installed on your machine to run EMMA_ap.py. In addition the script depends on the following python modules and packages:
A long list of parameters for the calculation of bond valence sums can be downloaded here. This file was originally provided by VESTA.
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