.gitignore

# Python
__pycache__/
*.py[cod]
*$py.class
*.so
.Python
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
share/python-wheels/
*.egg-info/
.installed.cfg
*.egg
MANIFEST

# PyTorch
*.pth
*.pt
*.ckpt

# Jupyter Notebook
.ipynb_checkpoints
*.ipynb

# IPython
profile_default/
ipython_config.py

# pyenv
.python-version

# pipenv
Pipfile.lock

# poetry
poetry.lock

# celery beat schedule file
celerybeat-schedule
celerybeat.pid

# SageMath parsed files
*.sage.py

# Environments
.env
.venv
env/
venv/
ENV/
env.bak/
venv.bak/

# Spyder project settings
.spyderproject
.spyproject

# Rope project settings
.ropeproject

# mkdocs documentation
/site

# mypy
.mypy_cache/
.dmypy.json
dmypy.json

# Pyre type checker
.pyre/

# pytype static type analyzer
.pytype/

# Cython debug symbols
cython_debug/

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

# OS
.DS_Store
.DS_Store?
._*
.Spotlight-V100
.Trashes
ehthumbs.db
Thumbs.db

# Project-specific

# Model outputs and training artifacts
outputs/
checkpoints/
models/

# Data directories

dataset/
datasets/
qm9/temp/
*/temp/

# Generated samples and visualizations
generated_samples/
samples/
*.xyz
*.png
*.jpg
*.jpeg
*.gif
*.mp4
*.avi

# Repo documentation figures (tracked).
!assets/figures/*.png
!assets/figures/*.jpg
!assets/figures/*.jpeg

# Logs and experiment tracking
*.log
*.out
*.err
logs/
wandb/
tensorboard/
runs/

# Slurm job outputs
slurm-*.out
*.o[0-9]*
*.e[0-9]*

# HuggingFace cache
.cache/
.huggingface/

# Conda environments
*.tar.gz

# Large files that shouldn't be committed
*.zip
*.tar
*.gz
*.bz2
*.7z

# Temporary files
tmp/
temp/
*.tmp

# Machine learning artifacts
mlruns/
.mlflow/
experiments/

# Evaluation results
eval/
evaluation/
results/

# Local experiment scratchpads
exp/

# CUDA and GPU related
*.cu
*.cuh

# Configuration files with sensitive information
config.json
secrets.json
.secrets

# Backup files
*.bak
*.backup

# Documentation build
docs/_build/
docs/build/

# Coverage reports
htmlcov/
.coverage
.coverage.*
coverage.xml
*.cover
.hypothesis/
.pytest_cache/

# Profiling
*.prof

# mypy
.mypy_cache

# Specific to this project
fairchem_repo/
e3_diffusion_for_molecules-main/outputs/
e3_diffusion_for_molecules-main/qm9/temp/
e3_diffusion_for_molecules-main/wandb/
e3_diffusion_for_molecules-main/generated_samples/

# Job scheduler outputs
exp_*.err
exp_*.out
exp/*

# Local scratch files (not part of the project).
force_output_1000_step.npy

# Third-party vendored deps (installed via pip/conda in most setups).
fairchem/

# Public-release files that should stay tracked.
!requirements.txt
!requirements-dev.txt