diff --git a/docs/source/user_guide/command_line.rst b/docs/source/user_guide/command_line.rst index 01e28f21..6b77057c 100644 --- a/docs/source/user_guide/command_line.rst +++ b/docs/source/user_guide/command_line.rst @@ -197,7 +197,7 @@ Additional options may be specified. This shares most options with ``singlepoint .. code-block:: bash - janus geomopt --struct tests/data/NaCl.cif --arch mace_mp --model-path small --opt-cell-lengths --traj 'NaCl-traj.extxyz' + janus geomopt --struct tests/data/NaCl.cif --arch mace_mp --model-path small --opt-cell-lengths --write-traj --traj-kwargs "{'filename':'NaCl-traj.extxyz'}" This allows the cell vectors to be optimised, allowing only hydrostatic deformation, and saves the optimization trajectory in addition to the final structure and log.