Utility package for atomistic simulations using ASE and VASP

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License: MIT License

Author: Kulkarni Research Group

Requires: Python >=3.7

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Project description

VASP Test

Instructions

  1. add module load vasp/5.4.4 to your .bashrc file and reload it or reconnect
  2. run file 00_make_molecule.py by running python3 00_make_molecule.py
  3. verify that the file start.traj was created
  4. run the second file with slurm by typing sbatch 01_submit_job.py (you might need a init.py file for kultools.py to be recognized as a module).
  5. Check the job.out and job.err files for errors

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License: MIT License

Author: Kulkarni Research Group

Requires: Python >=3.7

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0.1

This version

0.0.1

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