JohnKendrick/PDielec: PDielec - 6.4.5 New molecular vibrational analysis and super-cell visualisation

version 6.4.5 Fixed a couple of problems when switching molecule using the GUI. The sigmas array and the mode fitting flags are now reset when a new molecule/crystal is read in. Modified the ViewerTab to display super-cells Added a new VibAnalysis module based on the work of filipe teixeira https://github.com/teixeirafilipe/vibAnalysis Example output in Examples/Castep/AsparticAcid/phonon.nm (generated with 'vibanalysis phonon) Examples/Vasp/Na2SO42/OUTCAR.nma (generated with 'vibanalysis OUTCAR) Added sklearn to the list of required packages

version 6.4.4 (Internal release only) Added an option in viewerTab to write the vibrating molecule as a cif file. Modified the cif output format so it is more like that of Mercury Introduced psutil.cpu_count as this will give the number of physical processors Switched the multiprocessing module to the multiprocess module (pickling is better) Overrode the mkl environment variable for the number of threads. PDgui now uses mkl threading, unless it is in multiprocessing mode. Used dill for the pickling itself. In preader added an option to pickle each of the readers that are created and store them in a file Added a script, pickled_reader which can read the pickled file. The script is just an example of how the readers can be read in and the contents accessed. Modified UnitCell.py to use print_info instead of printInfo New set of pyhton packages are needed for the above; dill,multiprocess,psutil Added new test for p2cif Removed redundant imports from all files

version 6.4.3 Modified p2cif so that it becomes a windows executable Modified p2cif and preader to be more robust when reading phonopy output Re-introduced fitting the frequency scaling in the fitter tab

version 6.4.2 Modified the plotting in fitter so that scaling is always applied Removed the tick box in the Fitter tab that switches scaling on/off Only store the optical permittivity in a script if it has been altered in the GUI This means that older scripts will not be compatible with the newer defaults.

version 6.4.1 Fixed a packaging problem on pypi and conda-forge No changes to source code

version 6.4.0 Removed the imageio-ffmpeg download code added pip install dependence instead Updated the installation instructions on the documentation to reflect conda-forge installation Added environment variables to control threading and number of cpus Made the refractive_index_medium variable real (not complex) to remove the warning message from PyMieScatt