Python interface to fdmnes simulations. Simplified and automated data input/output.
A new FDMNES simulation is represented by the fdmnes object which can
be created by loading an existing (manually created) fdmnes input file,
of by defining space-group or metric and subsequently fill the unit cell
with atoms.
After loading an existing input file, one can for example change some
parameters in the fdmnes.P Parameter instance and save/create new
inputfiles with WriteInputFile. This also adds the saved file to the job
queue which can be executed using sim.Run().
Furthermore, the fdmnes.P Parameters Object similar to a python dict
but does some consistency check of all given parameters, to a certain
extent. Basically it checks if the given parameter has the proper shape
(2d, 1d, 0d, or bool, etc..). How the definitions are stored, can be seen
in the settings file:
https://github.com/tinaw/pyFDMNES/blob/master/fdmnes/settings.py The idea
is also to identify parameters which are crucial for the computation of
the matrix elements and others which are used for post-processing (e.g.
Convolution). This would allow to let pyFDMNES decide when a new
computation of the matrix elements or electron density is necessary.
Certainly, FDMNES evolved and not all parameters are correctly represented in the settings file. Therefore it is not complete yet and updates are needed.
Requirements: - python 2.7 - python non-standard modules: -> numpy
- fdmnes: Version > March 28th 2014