use mlipx-hub (#47)

* use `mlipx-hub`

* update paths, remove examples

* load submodules

* update `dvc pull`

* update hub

* update mlipx-hub

Author: PythonFZ

.gitmodules

@@ -0,0 +1,3 @@
+[submodule "mlipx-hub"]
+	path = mlipx-hub
+	url = https://github.com/basf/mlipx-hub

.readthedocs.yaml

@@ -1,5 +1,8 @@
 version: 2
 
+submodules:
+  include: all
+
 build:
   os: "ubuntu-22.04"
   tools:
@@ -16,7 +19,7 @@ build:
       # See https://github.com/readthedocs/readthedocs.org/pull/11152/
       - VIRTUAL_ENV=$READTHEDOCS_VIRTUALENV_PATH poetry install --with docs
       # Navigate to the examples directory and perform DVC operations
-      - cd examples && poetry run dvc remote modify origin endpointurl $AWS_ENDPOINT_URL && poetry run dvc pull --allow-missing
+      - cd mlipx-hub && poetry run dvc pull --allow-missing
 
 sphinx:
   configuration: docs/source/conf.py

docs/source/recipes/adsorption.rst

@@ -17,7 +17,7 @@ The following example creates a slab of ``Cu(111)`` and calculates the adsorptio
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*RelaxAdsorptionConfigs", "../../examples/adsorption/")
+   plots = get_plots("*RelaxAdsorptionConfigs", "../../mlipx-hub/adsorption/")
    plots["adsorption_energies"].show()
 
 This test uses the following Nodes together with your provided model in the :term:`models.py` file:
@@ -29,11 +29,11 @@ This test uses the following Nodes together with your provided model in the :ter
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/adsorption/main.py
+   .. literalinclude:: ../../../mlipx-hub/adsorption/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/adsorption/models.py
+   .. literalinclude:: ../../../mlipx-hub/adsorption/models.py
       :language: Python

docs/source/recipes/energy_and_forces.rst

@@ -48,7 +48,7 @@ This recipe is used to test the performance of different models in predicting th
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*CompareCalculatorResults", "../../examples/metrics/")
+   plots = get_plots("*CompareCalculatorResults", "../../mlipx-hub/metrics/")
    # raise ValueError(plots.keys())
    plots["fmax_error"].show()
    plots["adjusted_energy_error_per_atom"].show()
@@ -65,11 +65,11 @@ This recipe uses the following Nodes together with your provided model in the :t
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/metrics/main.py
+   .. literalinclude:: ../../../mlipx-hub/metrics/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/metrics/models.py
+   .. literalinclude:: ../../../mlipx-hub/metrics/models.py
       :language: Python

docs/source/recipes/energy_volume.rst

@@ -15,7 +15,7 @@ Compute the energy-volume curve for a given material using multiple models.
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*EnergyVolumeCurve", "../../examples/energy-volume/")
+   plots = get_plots("*EnergyVolumeCurve", "../../mlipx-hub/energy-volume/")
    plots["adjusted_energy-volume-curve"].show()
 
 
@@ -25,11 +25,11 @@ This recipe uses the following Nodes together with your provided model in the :t
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/energy-volume/main.py
+   .. literalinclude:: ../../../mlipx-hub/energy-volume/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/energy-volume/models.py
+   .. literalinclude:: ../../../mlipx-hub/energy-volume/models.py
       :language: Python

docs/source/recipes/homonuclear_diatomics.rst

@@ -23,7 +23,7 @@ In the following we show the results for the :code:`Li-Li` bond for the three se
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*HomonuclearDiatomics", "../../examples/diatomics/")
+   plots = get_plots("*HomonuclearDiatomics", "../../mlipx-hub/diatomics/")
    plots["Li-Li bond (adjusted)"].show()
 
 
@@ -33,11 +33,11 @@ This test uses the following Nodes together with your provided model in the :ter
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/diatomics/main.py
+   .. literalinclude:: ../../../mlipx-hub/diatomics/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/diatomics/models.py
+   .. literalinclude:: ../../../mlipx-hub/diatomics/models.py
       :language: Python

docs/source/recipes/invariances.rst

@@ -16,7 +16,7 @@ Check the rotational, translational and permutational invariance of an :term:`ml
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*TranslationalInvariance", "../../examples/invariances/")
+   plots = get_plots("*TranslationalInvariance", "../../mlipx-hub/invariances/")
    plots["energy_vs_steps_adjusted"].show()
 
    plots = get_plots("*RotationalInvariance", ".")
@@ -34,11 +34,11 @@ This recipe uses:
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/invariances/main.py
+   .. literalinclude:: ../../../mlipx-hub/invariances/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/invariances/models.py
+   .. literalinclude:: ../../../mlipx-hub/invariances/models.py
       :language: Python

docs/source/recipes/md.rst

@@ -16,7 +16,7 @@ This recipe is used to test the performance of different models in molecular dyn
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*MolecularDynamics", "../../examples/md/")
+   plots = get_plots("*MolecularDynamics", "../../mlipx-hub/md/")
    plots["energy_vs_steps_adjusted"].show()
 
 This test uses the following Nodes together with your provided model in the :term:`models.py` file:
@@ -28,11 +28,11 @@ This test uses the following Nodes together with your provided model in the :ter
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/md/main.py
+   .. literalinclude:: ../../../mlipx-hub/md/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/md/models.py
+   .. literalinclude:: ../../../mlipx-hub/md/models.py
       :language: Python

docs/source/recipes/neb.rst

@@ -18,7 +18,7 @@ You can run the following command to instantiate a test directory:
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*NEBs", "../../examples/neb/")
+   plots = get_plots("*NEBs", "../../mlipx-hub/neb/")
    plots["adjusted_energy_vs_neb_image"].show()
 
 This test uses the following Nodes together with your provided model in the :term:`models.py` file:
@@ -29,11 +29,11 @@ This test uses the following Nodes together with your provided model in the :ter
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/neb/main.py
+   .. literalinclude:: ../../../mlipx-hub/neb/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/neb/models.py
+   .. literalinclude:: ../../../mlipx-hub/neb/models.py
       :language: Python

docs/source/recipes/phase_diagram.rst

@@ -15,7 +15,7 @@ You can run the following command to instantiate a test directory:
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*PhaseDiagram", "../../examples/phase_diagram/")
+   plots = get_plots("*PhaseDiagram", "../../mlipx-hub/phase_diagram/")
    plots["mace_mp_0-phase-diagram"].show()
    plots["orb_v2_0-phase-diagram"].show()
    plots["sevennet_0-phase-diagram"].show()
@@ -29,11 +29,11 @@ This test uses the following Nodes together with your provided model in the :ter
 
 .. dropdown:: Content of :code:`main.py`
 
-   .. literalinclude:: ../../../examples/phase_diagram/main.py
+   .. literalinclude:: ../../../mlipx-hub/phase_diagram/main.py
       :language: Python
 
 
 .. dropdown:: Content of :code:`models.py`
 
-   .. literalinclude:: ../../../examples/phase_diagram/models.py
+   .. literalinclude:: ../../../mlipx-hub/phase_diagram/models.py
       :language: Python