vasp-scripts

Scripts to automate common operations with the Vienna Ab-initio Simulation Package.

Installation

The collection can be downloaded from PyPI under the package name phillpot-vasp-scripts.

$ pip install phillpot-vasp-scripts

Assuming your pip installation is configured correctly, the scripts will be immediately available through your PATH environment variable.

Available Scripts

vasp-compare.py - Compares the results of a set of calculations in the current directory.

Optional Arguments:

• --energy - Enables comparison of final energy.
• --memory - Enables comparison of maximum memory usage.
• --time - Enables comparison of elapsed time.
• --ignore - Directory names to exclude from consideration

vasp-converge.py - Sets up a convergence test from input files in the current directory.

Subcommands:

• incar - Signals an INCAR tag convergence test.

  Positional Arguments:

  • tag - INCAR tag name.
  • values - Tag values to test.

• kpoints - Signals a k-point convergence test.

  Positional Arguments:

  • min - Minimum grid density.
  • max - Maximum grid density.
  • n - Number of density values to test.

  Optional Arguments:

  • --mode - Grid construction mode (gamma, monkhorst...). Defaults to 'gamma'.

Optional Arguments:

• --jobcmd - The command used to submit the job script. Defaults to 'sbatch' or environment variable JOBCMD.
• --jobfile - The filename of the job submission script. Defaults to 'runjob.slurm' or environment variable JOBFILE.

vasp-property.py - Extracts a property from output files in the calculation directory.

Optional Arguments:

• --band-gap - Extracts the band gap information from a vasprun.xml file.

vasp-restart.py - Restarts a calculation after a timeout or failure.

Optional Arguments:

• --jobcmd - The command used to submit the job script. Defaults to 'sbatch' or environment variable JOBCMD.
• --jobfile - The filename of the job submission script. Defaults to 'runjob.slurm' or environment variable JOBFILE.

vasp-surface-energy.py - Calculates surface formation energy from a perfect and defective structure.

Positional Arguments:

• perfect - Path to the perfect system's calculation directory.
• defect - Path to the defective system's calculation directory.
• plane - Specifies which plane to interpret as a surface ('xy', 'xz', or 'yz').

TODO: ADD IMAGE OF SURFACE ENERGY RESULT