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lines changed Original file line number Diff line number Diff line change @@ -36,6 +36,7 @@ Tools for machine learnt interatomic potentials
3636- alignn = 2024.5.27 (optional)
3737- nequip = 0.6.1 (optional)
3838- deepmd-kit = dpa3-alpha (optional)
39+ - orb-models = 0.4.1 (optional)
3940
4041All required and optional dependencies can be found in [ pyproject.toml] ( pyproject.toml ) .
4142
@@ -96,6 +97,7 @@ Current and planned features include:
9697 - SevenNet (experimental)
9798 - NequIP (experimental)
9899 - DPA3 (experimental)
100+ - Orb (experimental)
99101- [x] Single point calculations
100102- [x] Geometry optimisation
101103- [x] Molecular Dynamics
Original file line number Diff line number Diff line change @@ -16,6 +16,7 @@ Dependencies
1616- alignn = 2024.5.27 (optional)
1717- nequip = 0.6.1 (optional)
1818- deepmd-kit = dpa3-alpha (optional)
19+ - orb-models = 0.4.1 (optional)
1920
2021All required and optional dependencies can be found in `pyproject.toml <https://github.com/stfc/janus-core/blob/main/pyproject.toml >`_.
2122
@@ -60,5 +61,6 @@ Currently supported extras are:
6061- ``sevenn ``: `SevenNet <https://github.com/MDIL-SNU/SevenNet/ >`_
6162- ``nequip ``: `NequIP <https://github.com/mir-group/nequip >`_
6263- ``dpa3 ``: `DPA3 <https://github.com/deepmodeling/deepmd-kit/tree/dpa3-alpha >`_
64+ - ``orb ``: `Orb <https://github.com/orbital-materials/orb-models >`_
6365
6466``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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