Updated package structure and added pyproject.toml

# Byte-compiled / optimized / DLL files

__pycache__/

*.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

*.py,cover

.hypothesis/

# Translations

*.mo

*.pot

# Django stuff:

*.log

local_settings.py

db.sqlite3

db.sqlite3-journal

# Flask stuff:

instance/

.webassets-cache

# Scrapy stuff:

.scrapy

# Sphinx documentation

docs/_build/

# PyBuilder

target/

# 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/

# Pyright type checker

.pyright/

[build-system]

requires = ["setuptools", "wheel"]

build-backend = "setuptools.build_meta"

[project]

name = "vdW_structures"

version = "0.1.0"

description = "Tools to build and modify vdW layered structures"

readme = "README.md"

license = { file = "LICENSE" }

authors = [

    { name = "Ryan Morelock", email = "rym@ornl.gov" }

]

dependencies = [

    "numpy",  # Add your dependencies here

    "ase",

    "pymatgen"

]

[tool.setuptools]

packages = ["vdW_structures"]  # Ensure this matches your package directory name