fix rtd (#24)

* add `version.py` * update version import, pwd on rtd * run in subdirectory * update paths for rtd * Update README.md
basf · Nov 26, 2024 · b7bbca2 · b7bbca2
1 parent 932c00e
commit b7bbca2
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Showing 15 changed files with 20 additions and 20 deletions.
diff --git a/.readthedocs.yaml b/.readthedocs.yaml
@@ -16,10 +16,7 @@ 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 ..
+      - cd examples && poetry run dvc remote modify origin endpointurl $AWS_ENDPOINT_URL && poetry run dvc pull --allow-missing
 
 sphinx:
   configuration: docs/source/conf.py
diff --git a/README.md b/README.md
@@ -13,8 +13,8 @@
 
 [📘Documentation](https://mlipx.readthedocs.io) |
 [🛠️Installation](https://mlipx.readthedocs.io/en/latest/installation.html) |
-[📜Recipes](https://mambular.readthedocs.io/en/latest/recipes.html) |
-[🚀Quickstart](https://mambular.readthedocs.io/en/latest/quickstart.html)
+[📜Recipes](https://mlipx.readthedocs.io/en/latest/recipes.html) |
+[🚀Quickstart](https://mlipx.readthedocs.io/en/latest/quickstart.html)
 </div>
 
 <div style="text-align: center;">

diff --git a/docs/source/conf.py b/docs/source/conf.py
@@ -3,19 +3,17 @@
 # For the full list of built-in configuration values, see the documentation:
 # https://www.sphinx-doc.org/en/master/usage/configuration.html
 
-import pathlib
-import sys
 import typing as t
 
-sys.path.insert(0, pathlib.Path(__file__).parents[2].resolve().as_posix())
+import mlipx
 
 # -- Project information -----------------------------------------------------
 # https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information
 
 project = "mlipx"
 copyright = "2024, Fabian Zills, Sheena Agarwal, Sandip De"
 author = "Fabian Zills, Sheena Agarwal, Sandip De"
-release = "v0.1.0"
+release = mlipx.__version__
 
 # -- General configuration ---------------------------------------------------
 # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration

diff --git a/docs/source/recipes/energy_and_forces.rst b/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", "../../examples/metrics/")
    # raise ValueError(plots.keys())
    plots["fmax_error"].show()
    plots["adjusted_energy_error_per_atom"].show()

diff --git a/docs/source/recipes/energy_volume.rst b/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", "../../examples/energy-volume/")
    plots["adjusted_energy-volume-curve"].show()
 
 

diff --git a/docs/source/recipes/homonuclear_diatomics.rst b/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", "../../examples/diatomics/")
    plots["Li-Li bond (adjusted)"].show()
 
 

diff --git a/docs/source/recipes/invariances.rst b/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", "../../examples/invariances/")
    plots["energy_vs_steps_adjusted"].show()
 
    plots = get_plots("*RotationalInvariance", ".")

diff --git a/docs/source/recipes/md.rst b/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", "../../examples/md/")
    plots["energy_vs_steps_adjusted"].show()
 
 This test uses the following Nodes together with your provided model in the :term:`models.py` file:

diff --git a/docs/source/recipes/neb.rst b/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", "../../examples/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:

diff --git a/docs/source/recipes/phase_diagram.rst b/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", "../../examples/phase_diagram/")
    plots["mace_mp_0-phase-diagram"].show()
    plots["orb_v2_0-phase-diagram"].show()
    plots["sevennet_0-phase-diagram"].show()

diff --git a/docs/source/recipes/pourbaix_diagram.rst b/docs/source/recipes/pourbaix_diagram.rst
@@ -18,7 +18,7 @@ Pourbaix Diagram
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*PourbaixDiagram", "../examples/pourbaix_diagram/")
+   plots = get_plots("*PourbaixDiagram", "../../examples/pourbaix_diagram/")
    plots["mace_mp_0-pourbaix-diagram"].show()
    plots["orb_v2_0-pourbaix-diagram"].show()
    plots["sevennet_0-pourbaix-diagram"].show()

diff --git a/docs/source/recipes/relax.rst b/docs/source/recipes/relax.rst
@@ -20,7 +20,7 @@ This recipe is used to test the performance of different models in performing st
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*StructureOptimization", "../examples/relax/")
+   plots = get_plots("*StructureOptimization", "../../examples/relax/")
    plots["adjusted_energy_vs_steps"].show()
 
 This recipe uses the following Nodes together with your provided model in the :term:`models.py` file:

diff --git a/docs/source/recipes/vibrational_analysis.rst b/docs/source/recipes/vibrational_analysis.rst
@@ -25,7 +25,7 @@ Then run the following commands to reproduce and inspect the results:
 
    from mlipx.doc_utils import get_plots
 
-   plots = get_plots("*VibrationalAnalysis", "../examples/vibrational_analysis/")
+   plots = get_plots("*VibrationalAnalysis", "../../examples/vibrational_analysis/")
    plots["Gibbs-Comparison"].show()
 
 This test uses the following Nodes together with your provided model in the :term:`models.py` file:

diff --git a/mlipx/__init__.pyi b/mlipx/__init__.pyi
@@ -26,6 +26,7 @@ from .nodes.structure_optimization import StructureOptimization
 from .nodes.updated_frames import UpdateFramesCalc
 from .nodes.vibrational_analysis import VibrationalAnalysis
 from .project import Project
+from .version import __version__
 
 __all__ = [
     "abc",
@@ -58,4 +59,5 @@ __all__ = [
     "PermutationInvariance",
     "Rattle",
     "Project",
+    "__version__",
 ]
diff --git a/mlipx/version.py b/mlipx/version.py
@@ -0,0 +1,3 @@
+import importlib.metadata
+
+__version__ = importlib.metadata.version("mlipx")
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1,3 @@
		import importlib.metadata

		__version__ = importlib.metadata.version("mlipx")