cleanup

.gitignore

+# https://github.com/github/gitignore/blob/main/Python.gitignore
+
+# 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/
+.pytest_cache/
+cover/
+
+# 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
+.pybuilder/
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+#   For a library or package, you might want to ignore these files since the code is
+#   intended to run in multiple environments; otherwise, check them in:
+# .python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# poetry
+#   Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#   https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+
+# pdm
+#   Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#pdm.lock
+#   pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
+#   in version control.
+#   https://pdm.fming.dev/#use-with-ide
+.pdm.toml
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# 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/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+# PyCharm
+#  JetBrains specific template is maintained in a separate JetBrains.gitignore that can
+#  be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
+#  and can be added to the global gitignore or merged into this file.  For a more nuclear
+#  option (not recommended) you can uncomment the following to ignore the entire idea folder.
+#.idea/
\ No newline at end of file

setup.py

@@ -4,7 +4,7 @@ with open("README.md", "r", encoding="utf-8") as fh:
     long_description = fh.read()
 
 setuptools.setup(
-    name="atomic-features-package", # Replace with your own username
+    name="atomic-features-package",
     version="1.0.0",
     author="Aakash Ashok Naik",
     author_email="naik@fhi-berlin.mpg.de",
@@ -18,14 +18,23 @@ setuptools.setup(
         "License :: OSI Approved :: MIT License",
         "Operating System :: OS Independent",
     ],
-    install_requires= ['nomad-lab','numpy','pandas','mendeleev','bokeh','ipywidgets','typing','urllib3'],
-    python_requires='>=3.6',
+    install_requires=[
+        "nomad-lab",
+        "numpy",
+        "pandas",
+        "mendeleev",
+        "bokeh",
+        "ipywidgets",
+        "typing",
+        "urllib3",
+    ],
+    python_requires=">=3.6",
     include_package_data=True,
     package_data={
-    'atomic-features-package': ['data/dft/*.csv'],
-    'atomic-features-package': ['data/pymat/*.json'],
-    'atomic-features-package': ['data/lda2015/*.csv'],
-    'atomic-features-package': ['data/matminer/*.table'],
-    'atomic-features-package': ['data/webele/*.csv'],
-},
+        "atomic-features-package": ["data/dft/*.csv"],
+        "atomic-features-package": ["data/pymat/*.json"],
+        "atomic-features-package": ["data/lda2015/*.csv"],
+        "atomic-features-package": ["data/matminer/*.table"],
+        "atomic-features-package": ["data/webele/*.csv"],
+    },
 )