config.yml

# This manifest file is used to install the required packages for the corresponding notebook.
# The following types of kernels are supported:
# 1. python
# 2. pyodide
# Accordingly, the packages are installed using the kernel type, e.g., packages_pyodide.
# The default packages are installed for all the notebooks.
default:
  packages_common:
    - pandas==1.5.3
    - ase==3.22.1
    - ipywidgets
    - plotly==5.18
  packages_python:
    - pymatgen==2024.4.13
  packages_pyodide:
    - lzma
    - sqlite3
    # The emfs packages are copied in https://github.com/Exabyte-io/jupyterlite/blob/main/scripts/build.sh#L38
    - emfs:/drive/packages/pymatgen-2024.4.13-py3-none-any.whl
    - emfs:/drive/packages/spglib-2.0.2-py3-none-any.whl
    - emfs:/drive/packages/ruamel.yaml-0.17.32-py3-none-any.whl
    - emfs:/drive/packages/pydantic_core-2.18.2-py3-none-any.whl
    - emfs:/drive/packages/pydantic-2.7.1-py3-none-any.whl
    - annotated_types>=0.6.0
    - networkx==3.2.1
    - monty==2023.11.3
    - scipy==1.11.2
    - tabulate==0.9.0
    - sympy==1.12
    - uncertainties==3.1.6
    - jinja2
    - pymatgen-analysis-defects<=2024.4.23
notebooks:
  - name: create_interface_with_min_strain_zsl.ipynb
    packages_common:
      - plotly==5.18
      - nbformat>=4.2.0
    packages_python:
    packages_pyodide:
      - mat3ra-esse
      - mat3ra-made
  - name: import_material_from_jarvis_db_entry.ipynb
    packages_common:
      - express-py==2024.2.2.post2
      - mat3ra-esse
      - jarvis-tools
      - munch
      - setuptools
    packages_python:
    packages_pyodide:
      - emfs:/drive/packages/paginate-0.5.6-py3-none-any.whl
      - emfs:/drive/packages/watchdog-2.3.1-py3-none-any.whl
  - name: import_materials_from_files.ipynb
    packages_common:
      - express-py==2024.2.2.post2
      - mat3ra-esse
      - munch
      - setuptools
    packages_python:
    packages_pyodide:
      - emfs:/drive/packages/paginate-0.5.6-py3-none-any.whl
      - emfs:/drive/packages/watchdog-2.3.1-py3-none-any.whl
  - name: create_point_defect.ipynb
    packages_common:
    packages_python:
    packages_pyodide:
      - mat3ra-esse
      - mat3ra-made
  - name: create_cluster_custom_shape.ipynb
    packages_common:
      - icosphere
    packages_python:
    packages_pyodide:
  - name: specific_examples
    packages_common:
      - mat3ra-standata