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.
Positional Arguments:
type
- The type of defect to expect (point, surface...).reference
- Path to the reference system's calculation directory.defective
- Path to the defective system's calculation directory.
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
.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for phillpot-vasp-scripts-0.1.0.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | a385230e055aa4063bf39113d540d4ff48f2020dcbd97b009fa93e0556d8af95 |
|
MD5 | 6e324c048dde738b912f03910c96bd15 |
|
BLAKE2b-256 | 9a2d4c7cc57eb98e54df1eb5aad02b15f998e04f58db294c4c8b79d5c38d7cb3 |
Hashes for phillpot_vasp_scripts-0.1.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 14469ad0eeaf0e4c2f3c2d13bd2fdf9b24081dc81fdce31a9de27146ad4781f8 |
|
MD5 | 8025dbc263d114dc522a75c971c3f514 |
|
BLAKE2b-256 | cb947bdb9b1901988d63c1642b1ccf6255f75ae2df9c700887600e9fd26f0e19 |