Updated to use ase>3.22

Gave up as it's either the energy-is-not-in-info nonsense, or incompatibility with numpy 2.

Author: ceriottm

python/examples/2-structure_map.py

@@ -51,7 +51,7 @@
     # an example of the verbose definition
     "energy": {
         "target": "structure",
-        "values": [frame.info["energy"] for frame in frames],
+        "values": [frame.get_potential_energy() for frame in frames],
         "units": "eV",
         "description": "potential energy, computed with DFTB+",
     },

python/examples/3-trajectory.py

@@ -29,7 +29,7 @@
     # an example of the verbose definition
     "energy": {
         "target": "structure",
-        "values": [frame.info["energy"] for frame in frames],
+        "values": [frame.get_potential_energy() for frame in frames],
         "units": "eV",
         "description": "potential energy, computed with DFTB+",
     },

python/examples/6-explore.py

@@ -95,7 +95,7 @@ def fetch_dataset(filename, base_url="https://zenodo.org/records/12748925/files/
 # We also demonstrate a way to provide properties for visualization. The frames and
 # properties related to the indexes in the ``environments`` will be extracted.
 
-properties = chemiscope.extract_properties(frames, only=["energy"])
+properties = chemiscope.extract_properties(frames, only=["free_energy"])
 environments = [(0, 0, 3.5), (1, 0, 3.5), (2, 1, 3.5)]
 chemiscope.explore(frames, environments=environments, properties=properties)
 

tox.ini

@@ -26,7 +26,7 @@ commands =
 [testenv:tests]
 description = Run Python unit tests
 deps =
-    ase==3.22.1
+    ase
     rdkit==2024.3.4
     stk