.gitignore

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

# C extensions
*.so
*.dylib

# Distribution / packaging
.Python
env/
bin/
build/
develop-eggs/
dist/
eggs/
lib64/
parts/
sdist/
var/
*.egg-info/
.installed.cfg
*.egg

# Local log files
*~

# Calculation examples
*.molden

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

# Unit test / coverage reports
htmlcov/
.tox/
.coverage
.cache
nosetests.xml
coverage.xml

# Translations
*.mo

# Mr Developer
.mr.developer.cfg
.project
.pydevproject

# Rope
.ropeproject

# Django stuff:
*.log
*.pot

CMakeCache.txt
CMakeFiles
Makefile
cmake_install.cmake
pyscf/lib/deps
pyscf/lib/config.h

settings.py

# NECI (FCIQMC) output files
neci.*
fciqmc_stats*
FCIMCStats*
RDMEstimates
TwoRDM*
spinfree_TwoRDM*
FCIDUMP
POPSFILE*
INITIATORStats
NodeFile*
OneRDM*

# Memoization and caching
tmp/

# IDEs
.idea/
.vscode/