Added glosoap-alchemy.py which computes the alchemical soap vector from an libatom formated xyz file. Small tests showed same result as with glosim --verbose soap output (for further comparison use -outformat text option and compare with glosim with diff). Several functionality have been exposed for easier use in notebook context (e.g. import get_alchemySoaps)
Added glosoap-alchemy.py which computes the alchemical soap vector from an libatom formated xyz file. Small tests showed same result as with glosim --verbose soap output (for further comparison use -outformat text option and compare with glosim with diff). Several functionality have been exposed for easier use in notebook context (e.g. import get_alchemySoaps)

epfl-cosmo/glosim,epfl-cosmo/glosim