QuantumATK => General Questions and Answers => Topic started by: atk_user on October 18, 2014, 10:15
Title: Export CIF files using the linux command
Post by: atk_user on October 18, 2014, 10:15
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)
Title: Re: Export CIF files using the linux command
Post by: Umberto Martinez on October 21, 2014, 00:17
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.