cleanup + adding todo

Dockerfile

+ARG BUILDER_BASE_IMAGE=jupyter/scipy-notebook:python-3.9
+FROM $BUILDER_BASE_IMAGE as builder
+
+# ================================================================================
+# Install all needed Python Packages
+# ================================================================================
+
+# USER ${NB_UID}
+# WORKDIR /app
+#
+# COPY --chown=${NB_UID}:${NB_GID} pyproject.toml src ./
+#
+# RUN --mount=source=.git,target=.git,type=bind \
+#      pip --no-cache-dir install . \
+#  && fix-permissions "${CONDA_DIR}" \
+#  && fix-permissions "/home/${NB_USER}"
+
+# ================================================================================
+# Setup the user
+# ================================================================================
+
+USER ${NB_UID}
+WORKDIR "${HOME}"
+ENV DOCKER_STACKS_JUPYTER_CMD="nbclassic"
+
+COPY --chown=${NB_UID}:${NB_GID} assets ./assets
+COPY --chown=${NB_UID}:${NB_GID} data ./data
+COPY --chown=${NB_UID}:${NB_GID} cbs_with_qrf.ipynb ./
+

pyproject.toml

+[build-system]
+requires = ["setuptools", "setuptools-scm"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = 'error_estimates_qrf'
+description = 'Complete basis-set limit extrapolation with quantile random-forest models'
+readme = "README.md"
+authors = [
+    {name = "Daniel Speckhard" },
+    {name = "Christian Carbogno" },
+    {name = "Sven Lubeck" },
+    {name = "Luca Ghiringhelli" },
+    {name = "Matthias Scheffler" },
+    {name = "Claudia Draxl" }
+]
+dynamic = ["version"]
+license = { text = "Apache-2.0" }
+requires-python = ">=3.9"
+dependencies = [
+    'matplotlib',
+    'numpy',
+    'pandas',
+    'scikit-learn',
+    'scipy'
+]
+
+[project.urls]
+homepage = "https://nomad-lab.eu/"
+repository = "https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-error-estimates-qrf"
+
+[project.optional-dependencies]
+dev = [
+    'pytest',
+    'nbmake'
+]
+
+[tool.setuptools.packages.find]
+where = ["src"]
+namespaces = false
+
+[tool.setuptools_scm]

setup.py

-import json
-from setuptools import setup, find_packages
-
-with open('metainfo.json') as file:
-    metainfo = json.load(file)
-
-setup(
-    name='error_estimates_qrf',
-    version='1.0',
-    author=', '.join(metainfo['authors']),
-    author_email=metainfo['email'],
-    url=metainfo['url'],
-    description=metainfo['title'],
-    long_description=metainfo['description'],
-    packages=find_packages(),
-    install_requires=[
-        'matplotlib',
-        'numpy',
-        'pandas',
-        'scikit-learn',
-        'scipy'],
-)