Skip to content

A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP

License

Notifications You must be signed in to change notification settings

Saberve/sqs2vasp

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

7 Commits
 
 
 
 
 
 

Repository files navigation

sqs2vasp

A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP.

Requirements:

  • python3
  • numpy

Usage:

Convert the sqsfile (default: bestsqs.out) to POSCAR format (POSCAR.sqs) :

python3 sqs2vasp.py [ name_of_sqsfile ]

We can also add the execute permission for the script with the following command,

chmod +x sqs2vasp.py

then the following command would have worked just as well if python3 is valid.

./sqs2vasp.py [ name_of_sqsfile ]

About

A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages

  • Python 100.0%