VASP-tools

A collection of Python and Bash tools for pre- and post-processing VASP DFT calculations, maintained by the Tonner-Zech Group.

Installation

Install the latest release from PyPI:

pip install tools4vasp

Or clone the repository for the latest development version:

git clone https://github.com/Tonner-Zech-Group/VASP-tools.git
cd VASP-tools
pip install .

Use an editable install to track repository changes without reinstalling:

pip install -e .

Dependencies

Optional dependencies (not installed automatically):

• Geodesic Interpolation — required by mixed_interpolate
• VTST tools — used alongside NEB tools
• VMD — required by plot_neb_movie and visualize_magnetization

Quick start

All tools are available as command-line scripts after installation. Every tool supports --help:

vaspcheck --help
plotNEB --help

Typical workflows

# After your NEB converged, collect images into a movie and plot the barrier
neb2movie --output neb.xyz            # creates movie from NEB image dirs
plotNEB --unit eV --file barrier.png  # plot spline.dat + neb.dat

# Extract imaginary mode and prepare for IRC
freq2mode                        # writes MODECAR and MODECAR.MW
add-MODECAR                      # preview displaced POSCAR as xyz

# Visualise all modes
freq2jmol                        # writes vib-NNN.xyz (JMol format)
viewMode --modecar MODECAR       # animated ASE GUI preview

# Split large frequency calculation across multiple jobs
split_vasp_freq split 20         # create freq_001/, freq_002/, …
# (run VASP in each subfolder, then)
split_vasp_freq combine          # merge results into freq/ cache
split_vasp_freq write_jmol       # export JMol xyz

chgcar2cube CHGCAR --output chg     # → chg.cube
elf2cube ELFCAR --output elf        # → elf.cube (or elf_up/down for spinpol)

vaspcheck ./run          # check occupations and convergence
vaspGetEF ./run          # plot energy+forces across restart jobs
vaspGetEF ./run --poscar ./run/POSCAR  # selective-dynamics aware (forces over free DOF only)
vasp2traj traj.xyz OUTCAR  # convert OUTCAR to trajectory

plotIRC --reactant_dir irc_r/ --product_dir irc_p/ \
        --transition_state ts/ --file irc.svg

Pre-processing tools

Post-processing tools

Development

git clone https://github.com/Tonner-Zech-Group/VASP-tools.git
cd VASP-tools
pip install -e .
pip install pytest pytest-cov ruff
pytest
ruff check .

See CLAUDE.md for detailed development guidelines, CI setup, and instructions for adding new tools.

Contributing

1. Fork the repository and create a branch: feat/<description>.
2. Write tests for new functionality in the test/ directory.
3. Ensure ruff check . and pytest both pass locally before opening a PR.
4. Open a pull request against main.

Citing this work

If you use tools4vasp in your research, please cite it using the metadata in CITATION.cff or via the Cite this repository button on GitHub. The DOI is 10.5281/zenodo.15525217.

License

MIT — see LICENSE.