.gitignore

# Compiled source #
###################
*.com
*.class
*.dll
*.exe
*.o
*.pyc
*.so

# Packages #
############
# it's better to unpack these files and commit the raw source
# git has its own built in compression methods
*.7z
*.dmg
*.gz
*.iso
*.jar
*.rar
#*.tar
*.zip

# Logs and databases #
######################
*.log
*.sql
*.sqlite

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

# python/jupyter generated files
.ipynb_checkpoints
__pycache__
*.egg-info
.vscode
.pytest_cache

# data files #
*.dat
*.data
*.xyz
*.pdb
*.csv
*.pkl
*.txt
*.mpg
*.traj
*.pickle
*.cif
*.in
*.out
*.lammps
*.png

# slurm output files
slurm*.out

# directory
log/
debug/
sandbox*/
backup
dist/
sandbox_excited/
build/
*runs*
tmp_files/

# test files should still be committed
!tests/data/*/*.pkl
!tests/data/*/*.cif

# tutorial files should still be committed
!tutorials/data/*/*.pkl
!tutorials/data/*/*.cif
!tutorials/data/*/*.txt
!tutorials/*/*.txt
!tutorials/data/*/**/*.csv

# static files should still be committed
!site/static/**.png

# util files should still be committed
!mcmc/utils/data/colors.txt