Scripts related to the Alloy Theoretic Automated Toolkit
Script names should follow the general convention purpose_software_platform where, in this case, software will be one of the packages in ATAT. Please comment your code heavily as a courtesy to those who are not familiar with it.
Generates many SQS structures from one input structure and one job submission script. Execute it in the following way, assuming you have the script in your PATH.
$ python3 repeat_mcsqs_hipergator.py <rndstr> <runjob> <N>Where rndstr is the path to a rndstr.in structure file, runjob is the path to a SLURM job submission script, and N is the number of structures to generate. Working directories for each structure will be generated so be sure to execute this script in a nested directory to prevent terminal bloat.
Template for a mcsqs job submisson script on hipergator. Execute it in the following way, assuming you have copied it into your simulation directory.
$ sbatch runjob_mcsqs_hipergator.sh