Metadata-Version: 2.1
Name: phillpot-vasp-scripts
Version: 0.1.0
Summary: A collection of scipts to automate common VASP tasks.
Home-page: https://github.com/phillpot-group/vasp-scripts
Author: Seaton Ullberg
Author-email: sullberg@ufl.edu
License: MIT License
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`.
        
        ```bash
        $ 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](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
        
        ![](assets/vasp_compare.png)
        
        
        __[vasp-converge.py](scripts/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`.
        
        ![](assets/vasp_converge_incar.png)
        ![](assets/vasp_converge_kpoints.png)
        
        
        __[vasp-defect-energy.py](scripts/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.
        
        ![](assets/vasp_defect_energy_point.png)
        ![](assets/vasp_defect_energy_surface.png)
        
        
        __[vasp-restart.py](scripts/vasp-defect-energy.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`.
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