Update .readthedocs.yaml (#418)

* Update .readthedocs.yaml

* Bump `flake8` to avoid linting failure

* Fix typo and reformat code to satisfy now-caught `flake8` linting

Author: kavanase

.github/workflows/lint.yaml

@@ -29,7 +29,7 @@ jobs:
           python-version: '3.x'
       - name: Install flake8
         run: |
-          pip install flake8==4.0.1
+          pip install flake8==7.0.0
       - name: run flake8
         run: |
           flake8 . --count --show-source --statistics

.readthedocs.yaml

@@ -1,15 +1,20 @@
 # .readthedocs.yaml
 # Read the Docs configuration file
-# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
+# See https://docs.readthedocs.io/en/stable/config-file for details
 
 # Required
 version: 2
 
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.9"
+
 # Build documentation in the docs/ directory with Sphinx
 sphinx:
    configuration: docs/conf.py
 
 # Optionally declare the Python requirements required to build your docs
 python:
    install:
-   - requirements: docs/requirements.txt
+   - requirements: docs/requirements.txt

nequip/data/_dataset/_base_datasets.py

@@ -220,11 +220,12 @@ def process(self):
             # Check bad key combinations, but don't require that this be a graph yet.
             AtomicDataDict.validate_keys(all_keys, graph_required=False)
 
-            # check dimesionality
+            # check dimensionality
             num_examples = set([len(a) for a in fields.values()])
             if not len(num_examples) == 1:
+                shape_dict = {f: v.shape for f, v in fields.items()}
                 raise ValueError(
-                    f"This dataset is invalid: expected all fields to have same length (same number of examples), but they had shapes { {f: v.shape for f, v in fields.items() } }"
+                    f"This dataset is invalid: expected all fields to have same length (same number of examples), but they had shapes {shape_dict}"
                 )
             num_examples = next(iter(num_examples))