From 3be13463c9cd140e8a8e937780a80abf51226cd8 Mon Sep 17 00:00:00 2001 From: Fabian Zills Date: Thu, 5 Dec 2024 13:27:46 +0100 Subject: [PATCH] update with `mattersim` command --- docs/source/recipes/energy_and_forces.rst | 2 +- docs/source/recipes/energy_volume.rst | 2 +- docs/source/recipes/homonuclear_diatomics.rst | 2 +- docs/source/recipes/invariances.rst | 2 +- docs/source/recipes/md.rst | 2 +- docs/source/recipes/neb.rst | 2 +- docs/source/recipes/phase_diagram.rst | 3 ++- docs/source/recipes/pourbaix_diagram.rst | 3 ++- docs/source/recipes/relax.rst | 2 +- docs/source/recipes/vibrational_analysis.rst | 2 +- 10 files changed, 12 insertions(+), 10 deletions(-) diff --git a/docs/source/recipes/energy_and_forces.rst b/docs/source/recipes/energy_and_forces.rst index 24fe843..9dd9f29 100644 --- a/docs/source/recipes/energy_and_forces.rst +++ b/docs/source/recipes/energy_and_forces.rst @@ -5,7 +5,7 @@ This recipe is used to test the performance of different models in predicting th .. code-block:: console - (.venv) $ mlipx recipes metrics --models mace_mp,sevennet,orb_v2,chgnet --datapath ../data/DODH_adsorption_dft.xyz --repro + (.venv) $ mlipx recipes metrics --models mace_mp,sevennet,orb_v2,chgnet,mattersim --datapath ../data/DODH_adsorption_dft.xyz --repro .. mermaid:: :align: center diff --git a/docs/source/recipes/energy_volume.rst b/docs/source/recipes/energy_volume.rst index 609211f..1f200b0 100644 --- a/docs/source/recipes/energy_volume.rst +++ b/docs/source/recipes/energy_volume.rst @@ -6,7 +6,7 @@ Compute the energy-volume curve for a given material using multiple models. .. code-block:: console - (.venv) $ mlipx recipes ev --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-1143 --repro + (.venv) $ mlipx recipes ev --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-1143 --repro (.venv) $ mlipx compare --glob "*EnergyVolumeCurve" diff --git a/docs/source/recipes/homonuclear_diatomics.rst b/docs/source/recipes/homonuclear_diatomics.rst index 52645a5..d3008dc 100644 --- a/docs/source/recipes/homonuclear_diatomics.rst +++ b/docs/source/recipes/homonuclear_diatomics.rst @@ -7,7 +7,7 @@ Homonuclear diatomics give a per-element information on the performance of the : .. code-block:: console - (.venv) $ mlipx recipes homonuclear-diatomics --models mace_mp,sevennet,orb_v2 --smiles="[Li+].[Cl-]" --repro + (.venv) $ mlipx recipes homonuclear-diatomics --models mace_mp,sevennet,orb_v2,mattersim --smiles="[Li+].[Cl-]" --repro You can edit the elements in the :term:`main.py` file to include the elements you want to test. diff --git a/docs/source/recipes/invariances.rst b/docs/source/recipes/invariances.rst index b7c81b2..5fb5245 100644 --- a/docs/source/recipes/invariances.rst +++ b/docs/source/recipes/invariances.rst @@ -5,7 +5,7 @@ Check the rotational, translational and permutational invariance of an :term:`ml .. code-block:: console - (.venv) $ mlipx recipes invariances --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-1143 --repro + (.venv) $ mlipx recipes invariances --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-1143 --repro (.venv) $ mlipx compare --glob "*TranslationalInvariance" (.venv) $ mlipx compare --glob "*RotationalInvariance" (.venv) $ mlipx compare --glob "*PermutationInvariance" diff --git a/docs/source/recipes/md.rst b/docs/source/recipes/md.rst index 873c61d..557574f 100644 --- a/docs/source/recipes/md.rst +++ b/docs/source/recipes/md.rst @@ -6,7 +6,7 @@ This recipe is used to test the performance of different models in molecular dyn .. code-block:: console - (.venv) $ mlipx recipes md --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-1143 --repro + (.venv) $ mlipx recipes md --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-1143 --repro (.venv) $ mlipx compare --glob "*MolecularDynamics" diff --git a/docs/source/recipes/neb.rst b/docs/source/recipes/neb.rst index ec62e93..d9f89de 100644 --- a/docs/source/recipes/neb.rst +++ b/docs/source/recipes/neb.rst @@ -8,7 +8,7 @@ You can run the following command to instantiate a test directory: .. code-block:: console - (.venv) $ mlipx recipes neb --models mace_mp,sevennet,orb_v2,chgnet --datapath ../data/neb_end_p.xyz --repro + (.venv) $ mlipx recipes neb --models mace_mp,sevennet,orb_v2,chgnet,mattersim --datapath ../data/neb_end_p.xyz --repro (.venv) $ zntrack list # show available Nodes (.venv) $ mlipx compare --glob "*NEBs" diff --git a/docs/source/recipes/phase_diagram.rst b/docs/source/recipes/phase_diagram.rst index f7f7627..bbed171 100644 --- a/docs/source/recipes/phase_diagram.rst +++ b/docs/source/recipes/phase_diagram.rst @@ -6,7 +6,7 @@ You can run the following command to instantiate a test directory: .. code-block:: console - (.venv) $ mlipx recipes phase-diagram --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-30084 --repro + (.venv) $ mlipx recipes phase-diagram --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-30084 --repro (.venv) $ mlipx compare --glob "*PhaseDiagram" @@ -20,6 +20,7 @@ You can run the following command to instantiate a test directory: plots["orb_v2_0-phase-diagram"].show() plots["sevennet_0-phase-diagram"].show() plots["chgnet_0-phase-diagram"].show() + plots["mattersim_0-phase-diagram"].show() This test uses the following Nodes together with your provided model in the :term:`models.py` file: diff --git a/docs/source/recipes/pourbaix_diagram.rst b/docs/source/recipes/pourbaix_diagram.rst index 6e50773..c0b04e8 100644 --- a/docs/source/recipes/pourbaix_diagram.rst +++ b/docs/source/recipes/pourbaix_diagram.rst @@ -9,7 +9,7 @@ Pourbaix Diagram .. code-block:: console - (.venv) $ mlipx recipes pourbaix-diagram --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-1143 --repro + (.venv) $ mlipx recipes pourbaix-diagram --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-1143 --repro (.venv) $ mlipx compare --glob "*PourbaixDiagram" @@ -23,6 +23,7 @@ Pourbaix Diagram plots["orb_v2_0-pourbaix-diagram"].show() plots["sevennet_0-pourbaix-diagram"].show() plots["chgnet_0-pourbaix-diagram"].show() + plots["mattersim_0-pourbaix-diagram"].show() This test uses the following Nodes together with your provided model in the :term:`models.py` file: diff --git a/docs/source/recipes/relax.rst b/docs/source/recipes/relax.rst index c322de8..6a2105c 100644 --- a/docs/source/recipes/relax.rst +++ b/docs/source/recipes/relax.rst @@ -8,7 +8,7 @@ This recipe is used to test the performance of different models in performing st .. code-block:: console - (.venv) $ mlipx recipes relax --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-1143 --repro + (.venv) $ mlipx recipes relax --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-1143 --repro (.venv) $ mlipx compare --glob "*StructureOptimization" .. note:: diff --git a/docs/source/recipes/vibrational_analysis.rst b/docs/source/recipes/vibrational_analysis.rst index 0c680b2..10383d6 100644 --- a/docs/source/recipes/vibrational_analysis.rst +++ b/docs/source/recipes/vibrational_analysis.rst @@ -6,7 +6,7 @@ You can run the following command to instantiate a test directory: .. code-block:: console - (.venv) $ mlipx recipes vibrational-analysis --models mace_mp,sevennet,orb_v2 --smiles=CO,CCO,CCCO,CCCCO + (.venv) $ mlipx recipes vibrational-analysis --models mace_mp,sevennet,orb_v2,mattersim --smiles=CO,CCO,CCCO,CCCCO The vibrational analysis method needs additional information to run. Please edit the ``main.py`` file and set the ``system`` parameter on the ``VibrationalAnalysis`` node.