From 4298d0749c9dd89020f2e25cc931b56bdf4e47f6 Mon Sep 17 00:00:00 2001 From: k-harris27 <120191386+k-harris27@users.noreply.github.com> Date: Fri, 28 Feb 2025 10:49:02 +0000 Subject: [PATCH] Update user guide --- docs/source/user_guide/command_line.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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.