# Byte-compiled / optimized / DLL files
__pycache__/
__MACOSX
*.py[cod]
*$py.class

# C extensions
*.so

# Distribution / packaging
.Python
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
share/python-wheels/
*.egg-info/
.installed.cfg
*.egg
MANIFEST

# PyInstaller
#  Usually these files are written by a python script from a template
#  before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec

# Installer logs
pip-log.txt
pip-delete-this-directory.txt

# Unit test / coverage reports
htmlcov/
.tox/
.nox/
.coverage
.coverage.*
.cache
nosetests.xml
coverage.xml
*.cover
.hypothesis/
.pytest_cache/

# Translations
*.mo
*.pot

# Django stuff:
*.log
local_settings.py
db.sqlite3

# Flask stuff:
instance/
.webassets-cache

# Scrapy stuff:
.scrapy

# Sphinx documentation
docs/_build/

# PyBuilder
target/

# Jupyter Notebook
.ipynb_checkpoints

# IPython
profile_default/
ipython_config.py

# pyenv
.python-version

# celery beat schedule file
celerybeat-schedule

# 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/

# pycharm
.DS_Store
.idea/
FETCH_HEAD

# vscode
.vscode

# numpy
.npy

# vtk
*.vtk
*.vtu

# auto generated version file by setuptools_scm
ppsci/_version.py
ppmat/_version.py

__pycache__/
stability_prediction/data_bak/*
stability_prediction/log/*
stability_prediction/checkpoints/*

structure_prediction/data/*
structure_prediction/data_bak/*
structure_prediction/log/*
structure_prediction/checkpoints/*

data/*
log/*

output/*
!output/traffic/
!output/traffic/*
experimental/output/*
experimental/output
experimental/data
experimental/log/
experimental/log2/

output/*experimental/data/
experimental/output/
experimental/

ppmat/models/mattersim/threebody_indices.c
pretrained/
result*
spectrum_elucidation/retrival_database
test/samplers
outputs

# codex
AGENTS.md

.baidu-cc/meta.json
.comate/mcp.json
dataset_ES

electronic_structure/configs/omol25_data_split.json
electronic_structure/configs/omol25.json
electronic_structure/configs/qm9_data_split.json
electronic_structure/configs/qm9.json
electronic_structure/configs/crystal_data_split.json
electronic_structure/configs/crystal.json
