pymatgen-io-vasp

name	pymatgen-io-vasp
description	Use for VASP input generation, POTCAR handling, and parsing VASP outputs (vasprun.xml, OUTCAR, OSZICAR, PROCAR, CHGCAR, LOCPOT, EIGENVAL) via pymatgen.io.vasp and input sets.
metadata	{"short-description":"pymatgen VASP IO"}

Pymatgen IO (VASP)

Overview

Pymatgen VASP IO supports input generation, standard input sets, and output parsing for VASP calculations.

Required Python Environment

Ensure pymatgen is installed in your Python environment:

pip install pymatgen
# or
conda install -c conda-forge pymatgen

Example usage pattern:

from pymatgen.io.vasp import Vasprun, Outcar
# your code here

When to Use This Skill

• Build VASP inputs or standardized input sets
• Parse VASP outputs for energies, structures, DOS, or band structures

Core Capabilities

1. Input Objects

• INCAR, KPOINTS, POSCAR, POTCAR builders

2. Input Sets

• MP/MIT/MVL input set presets

3. Output Parsing

• Vasprun, Outcar, Oszicar, Eigenval, Procar

Quick Workflow

1. Build input objects or input sets.
2. Write inputs or parse outputs.
3. Extract derived data and plots.

Resources

scripts/

Executable examples in the scripts/ directory:

• 2017-04-14-Inputs_and_Analysis_of_VASP_runs.py - VASP input setup and output analysis.

Note: POTCAR files are not bundled; confirm pseudopotential paths before use. Note: Do not execute VASP unless explicitly requested.

references/

Detailed reference material (load as needed):

• references/vasp-io.md - VASP IO classes and examples
• references/docs/pymatgen.io.vasp.md - Local API docs