experiment: support for uma

.gitattributes

@@ -17,4 +17,5 @@ images/*.png filter=lfs diff=lfs merge=lfs -text
 examples/assets/bash_workflow_template.json filter=lfs diff=lfs merge=lfs -text
 *.whl filter=lfs diff=lfs merge=lfs -text
 *.model filter=lfs diff=lfs merge=lfs -text
+*.pt filter=lfs diff=lfs merge=lfs -text
 packages filter=lfs diff=lfs merge=lfs -text

config.yml

@@ -101,3 +101,45 @@ notebooks:
       - ssl
       - h5py
       - lmdb
+  - name: uma
+    packages_pyodide:
+      # antlr4 local wheel (required by omegaconf, PyPI version has ATN mismatch)
+      - emfs:/drive/packages/antlr4_python3_runtime-4.9.3-py3-none-any.whl
+      # Packages with dependencies
+      - opt_einsum
+      - orjson
+      - pyyaml
+      - sqlite3
+      - omegaconf
+      - hydra-core
+      # Packages without dependencies (using nodeps: prefix)
+      - nodeps:opt_einsum_fx
+      - nodeps:e3nn>=0.5
+      - nodeps:ase
+      - nodeps:monty
+      - nodeps:fairchem-core
+      # Stubbed packages (will be patched by torch_pyodide with include_fairchem=True)
+      - ssl
+      - h5py
+      - lmdb
+  - name: uma_relax
+    packages_pyodide:
+      # Minimal mat3ra-made dependencies (no pymatgen-analysis-defects, tabulate, uncertainties, nbformat)
+      - lzma
+      - annotated_types>=0.6.0
+      - networkx==3.2.1
+      - monty==2023.11.3
+      - scipy==1.11.2
+      - sympy==1.12
+      - ase==3.25.0
+      - ipywidgets
+      - plotly>=5.18
+      - emfs:/drive/packages/pymatgen-2024.4.13-py3-none-any.whl
+      - emfs:/drive/packages/spglib-2.0.2-py3-none-any.whl
+      - emfs:/drive/packages/ruamel.yaml-0.17.32-py3-none-any.whl
+      - emfs:/drive/packages/pydantic_core-2.18.2-py3-none-any.whl
+      - emfs:/drive/packages/pydantic-2.7.1-py3-none-any.whl
+      - mat3ra-periodic-table
+      - mat3ra-made>=2025.12.29.post0
+      # For default structure loading (was in api_examples / specific_examples)
+      - mat3ra-standata