A collection of scipts to automate common VASP tasks.
Project description
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 variableJOBCMD
.--jobfile
- The filename of the job submission script. Defaults to 'runjob.slurm' or environment variableJOBFILE
.
vasp-defect-energy.py - Calculates defect formation energy between a reference system and a defective system.
Subcommands:
-
point
- Signals a point defect energy calculation.Positional Arguments:
perfect
- Path to the perfect system's calculation directory.defect
- Path to the defective system's calculation directory.ground
- Path to the defect specie's ground state calculation directory.
-
surface
- Signals a surface formation energy calculation.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 surface. Defaults to 'xy'. Valid options are 'xy', 'xz', and 'yz'.
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 variableJOBCMD
.--jobfile
- The filename of the job submission script. Defaults to 'runjob.slurm' or environment variableJOBFILE
.
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