Export CIF files using the linux command

[atk_user]

Dear all,

Is it possible to export CIF files for both initial and optimized geometries after geometry optimization in the linux command line?
(I'm using ver. ATK 13.8.1)

[Umberto Martinez]

in python, you can try

Code

bulk_configuration = ......

from NL.NanoLanguage.ConfigurationConverters.CIFConverters import configurationToCIF
data = configurationToCIF(bulk_configuration)
with open("filename.cif", 'w') as f:
    f.write(data) 

although this is not officially part of NanoLanguage and it might not work in future releases.