.gitignore

# MacOSX
.DS_Store
*.DS_Store

# virtual environments
env/**

# build directories
build/**
cache/**

# PLUMED input files
**/*COLVAR-*
**/*output/**

# CV calculations
**/plumed-input
**/plumed-analysis
**/gmx_cv

# caches
**/dask-worker-space
*.cache
**/.pytest_cache/**
*.pyc
*.pbz2
*.pkl
*.db
profile.txt
*.tar.xz
*.pkl.xz

# rendering
*.eps
*.png
*.dat
*.tga
*.pdf
*.vmd
*.moly
**/movies/*

# movies
*.mpg
*.mp4

# data files
**/output*
analysis/**/data
analysis/**/data-clean/*
\#*\#
*.cpt
*.edr
*.gro
*.log
*.mdp
*.out
*.pdb
*.ndx
*.tpr
*.trr
*.xml
*.xtc
*.xvg
*.xpm
*.csv
*.npz
*.parquet

# slurm
*.err
*.out

# Keep tutorial files
!tutorials/**

# Keep dat files inside all notebooks directories
!**/notebooks/*.dat

# Keep gitignore files
!**/.gitkeep