requirements.txt

# Minimal / core dependencies (for primary functionality)
numpy>=1.21
scikit-learn>=1.0
joblib>=1.2
matplotlib>=3.4

# Optional (enable SOAP feature computation)
ase>=3.22
dscribe>=1.1.0

# Optional (statistical fitting)
scipy>=1.7

# Optional (OVITO-based GB detection)
# OVITO may not be available via pip on all platforms; prefer the OVITO installer or conda package
# If you have a pip-installable OVITO build, you may try:
# ovito>=3.0

# Optional (GUI image support)
Pillow>=9.0

# Notes:
# - The project was developed with Python 3.8+ (3.10 tested during development). Use a virtual
#   environment (venv/conda) to isolate these dependencies.
# - Some optional functionality (OVITO, ASE, dscribe) relies on large scientific packages that
#   may be easier to install via conda on certain platforms.