aimnetcentral/mkdocs.yml at main · isayevlab/aimnetcentral · GitHub

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site_name: AIMNetCentral
repo_url: https://github.com/isayevlab/aimnetcentral
site_url: https://isayevlab.github.io/aimnetcentral
site_description: AIMNet Machine Learned Interatomic Potential
site_author: Roman Zubatyuk
edit_uri: edit/main/docs/
repo_name: isayevlab/aimnetcentral

nav:
    - Home: index.md
    - Getting Started: getting_started.md
    - Models:
          - Selection Guide: models/guide.md
          - Architecture: models/architecture.md
          - AIMNet2 (wB97M-D3): models/aimnet2.md
          - AIMNet2-B97-3c: models/aimnet2_b973c.md
          - AIMNet2-2025: models/aimnet2_2025.md
          - AIMNet2-NSE: models/aimnet2nse.md
          - AIMNet2-Pd: models/aimnet2pd.md
    - Tutorials:
          - First Calculation: tutorials/single_point.md
          - Geometry Optimization: tutorials/geometry_optimization.md
          - Molecular Dynamics: tutorials/molecular_dynamics.md
          - Periodic Systems: tutorials/periodic_systems.md
          - Batch Processing: tutorials/batch_processing.md
          - Performance Tuning: tutorials/performance.md
          - Loading from Hugging Face: tutorials/hugging_face.md
    - Advanced Use Cases:
          - Open-Shell Chemistry: advanced/open_shell.md
          - Conformer Search: advanced/conformer_search.md
          - Reaction Paths & TS: advanced/reaction_paths.md
          - Non-Covalent Interactions: advanced/intermolecular_interactions.md
          - Pd Catalysis: advanced/transition_metal_catalysis.md
          - Charged Systems: advanced/charged_systems.md
    - Reference:
          - Calculator API: calculator.md
          - Long-Range Methods: long_range.md
          - Model Format: model_format.md
          - Training: train.md
          - CLI Tools: cli.md
    - API Reference:
          - Overview: api/index.md
          - Calculators: api/calculators.md
          - Modules: api/modules.md
          - Data: api/data.md
          - Config: api/config.md

plugins:
    - search
    - mkdocstrings:
          default_handler: python
          handlers:
              python:
                  paths: [.]
                  options:
                      show_source: true
                      show_root_heading: true
                      show_root_full_path: false
                      docstring_style: google
                      merge_init_into_class: true

theme:
    name: material
    palette:
        - media: "(prefers-color-scheme: light)"
          scheme: default
          primary: indigo
          accent: indigo
          toggle:
              icon: material/brightness-7
              name: Switch to dark mode
        - media: "(prefers-color-scheme: dark)"
          scheme: slate
          primary: indigo
          accent: indigo
          toggle:
              icon: material/brightness-4
              name: Switch to light mode
    features:
        - search.highlight
        - search.suggest
        - content.code.copy

markdown_extensions:
    - toc:
          permalink: true
    - admonition
    - pymdownx.details
    - pymdownx.superfences
    - pymdownx.tabbed:
          alternate_style: true
    - pymdownx.snippets
    - pymdownx.arithmatex:
          generic: true

extra_javascript:
    - javascripts/mathjax.js
    - https://unpkg.com/mathjax@3/es5/tex-mml-chtml.js