Merge pull request #162 from luigibonati/doc_fix_nov_23

Fixed docs requirements
luigibonati · Nov 18, 2024 · df22080 · df22080
2 parents 6576f08 + 93e9205
commit df22080
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diff --git a/docs/index.rst b/docs/index.rst
@@ -28,6 +28,7 @@ Some of the **CVs** which are implemented, organized by learning setting:
 * Unsupervised: PCA, (Variational) AutoEncoders [`1 <http://dx.doi.org/%2010.1002/jcc.25520>`_, `2 <http://dx.doi.org/2010.1021/acs.jctc.1c00415>`_ ]
 * Supervised: LDA [`3 <(http://dx.doi.org/10.1021/acs.jpclett.8b00733>`_], DeepLDA [`4 <(http://dx.doi.org/2010.1021/acs.jpclett.0c00535>`_], DeepTDA [`5 <(http://dx.doi.org/%2010.1021/acs.jpclett.1c02317>`_]
 * Time-informed: TICA [`6 <(http://dx.doi.org/%2010.1063/1.4811489>`_], DeepTICA/SRVs [`7 <(http://dx.doi.org/10.1073/pnas.2113533118>`_, `8 <(http://dx.doi.org/%2010.1063/1.5092521>`_ ], VDE [`9 <(http://dx.doi.org/10.1103/PhysRevE.97.062412>`_]
+* Committor-based [`8 <(https://dx.doi.org/10.48550/arXiv.2410.17029)>`_]
 
 And many others can be implemented based on the building blocks or with simple modifications. Check out the documentation and the examples section!
 

diff --git a/docs/notebooks/tutorials/cvs_committor.ipynb b/docs/notebooks/tutorials/cvs_committor.ipynb
@@ -445,13 +445,6 @@
    "source": [
     "traced_model = model.to_torchscript(file_path='test_trace.pt', method='trace')"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {

diff --git a/docs/requirements.yaml b/docs/requirements.yaml
@@ -4,6 +4,7 @@ channels:
   - conda-forge
   - pytorch
   - defaults
+  - pyg
 
 dependencies:
 
@@ -12,7 +13,7 @@ dependencies:
   - pip
 
   # Core dependencies
-  - numpy
+  - numpy<2
   - pandas
   - pytorch
   - pydantic<2 # workaround to avoid clashes with lightning
@@ -25,10 +26,10 @@ dependencies:
   - ipykernel
   - scikit-learn
   - scipy
+  - torch-scatter
 
   # Pip-only installs
   - pip:
     - sphinx-copybutton
     - furo
     - KDEpy
-