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Installation

Prerequisites

  • Python 3.10 or later
  • A working VASP installation is not required to run DefectPL — only to produce the input files it reads.

Install from PyPI

Core only (no DFT parser)

pip install defectpl

Provides pure-math utilities, the native PROCAR parser, constants, and CLI commands that do not depend on pymatgen or phonopy.

With VASP file support

pip install "defectpl[vasp]"

Adds pymatgen for reading POSCAR, CONTCAR, OUTCAR, EIGENVAL, and vasprun.xml files.

With phonon support

pip install "defectpl[phonon]"

Adds phonopy for computing force constants and phonon band structures.

pip install "defectpl[all]"

Equivalent to defectpl[vasp,phonon].

Install from conda-forge

conda install -c conda-forge defectpl

The conda package bundles all optional dependencies.

Install from source

git clone https://github.com/Shibu778/defectpl.git
cd defectpl
pip install -e ".[all]"

The -e flag installs in editable mode so local changes take effect immediately without reinstalling.

Verify the installation

defectpl --help
python -c "import defectpl; print(defectpl.__version__)"

Optional extras summary

Extra Additional packages When you need it
vasp pymatgen, pymatgen-core Reading VASP output files
phonon phonopy Phonon force constants, band.yaml
all pymatgen, pymatgen-core, phonopy Full VASP workflow

Build the documentation locally

pip install -r docs/requirements.txt
mkdocs serve          # live-preview at http://127.0.0.1:8000
mkdocs build          # static HTML in site/