# Python
__pycache__/
*.py[cod]
*$py.class
*.so

# Build artifacts
build/
dist/
*.egg-info/
*.egg
.eggs/

# Testing
.coverage
.pytest_cache/
htmlcov/
.tox/
.nox/

# IDEs
.idea/
.vscode/
*.swp
*.swo

# VASP output files (wildcards for comprehensive coverage)
*CAR
**/POTCAR
**/INCAR
**/KPOINTS
**/POSCAR
**/CONTCAR
**/OUTCAR
**/OSZICAR
**/DOSCAR
**/EIGENVAL
**/PROCAR
**/LOCPOT
**/CHGCAR
**/WAVECAR
**/AECCAR*
**/vasprun.xml
**/XDATCAR
**/IBZKPT
**/PCDAT
**/REPORT
**/DYNMAT
**/HILLSPOT
**/CENTCAR
**/NEWMOVE
**/CHG

# ASE and job files
ase-sort.dat
*.o[0-9]*
jobid
.vasp_pid
*.traj
DB.db
METADATA
# Calculation results
results/
**/results/

# Legacy calculation directories
molecules
/.doit.db
bulk
vasp.egg-info

# Plot and visualization outputs
*.png
*.html
*.gif

# Jupyter Book build
docs/_build/

# Jupyter notebook checkpoints
.ipynb_checkpoints/

# Generated structure files
*.vasp
*.cif
*.xyz

# Log files
*.log
vasp.log
