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Update docs for Orb
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README.md

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@@ -36,6 +36,7 @@ Tools for machine learnt interatomic potentials
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- alignn = 2024.5.27 (optional)
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- nequip = 0.6.1 (optional)
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- deepmd-kit = dpa3-alpha (optional)
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- orb-models = 0.4.1 (optional)
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All required and optional dependencies can be found in [pyproject.toml](pyproject.toml).
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- SevenNet (experimental)
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- NequIP (experimental)
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- DPA3 (experimental)
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- Orb (experimental)
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- [x] Single point calculations
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- [x] Geometry optimisation
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- [x] Molecular Dynamics

docs/source/getting_started/getting_started.rst

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@@ -16,6 +16,7 @@ Dependencies
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- alignn = 2024.5.27 (optional)
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- nequip = 0.6.1 (optional)
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- deepmd-kit = dpa3-alpha (optional)
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- orb-models = 0.4.1 (optional)
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All required and optional dependencies can be found in `pyproject.toml <https://github.com/stfc/janus-core/blob/main/pyproject.toml>`_.
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- ``sevenn``: `SevenNet <https://github.com/MDIL-SNU/SevenNet/>`_
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- ``nequip``: `NequIP <https://github.com/mir-group/nequip>`_
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- ``dpa3``: `DPA3 <https://github.com/deepmodeling/deepmd-kit/tree/dpa3-alpha>`_
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- ``orb``: `Orb <https://github.com/orbital-materials/orb-models>`_
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``extras`` are also listed in `pyproject.toml <https://github.com/stfc/janus-core/blob/main/pyproject.toml>`_ under ``[project.optional-dependencies]``.

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