Merge pull request #806 from ACEsuit/develop

fix cueq version to 0.1.0 for now
ACEsuit · Jan 27, 2025 · 8ce2069 · 8ce2069
2 parents 124db85 + 5dccd81
commit 8ce2069
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Showing 3 changed files with 8 additions and 7 deletions.
diff --git a/mace/cli/preprocess_data.py b/mace/cli/preprocess_data.py
@@ -240,7 +240,7 @@ def run(args: argparse.Namespace):
             "avg_num_neighbors": avg_num_neighbors,
             "mean": mean,
             "std": std,
-            "atomic_numbers": str(z_table.zs),
+            "atomic_numbers": str([int(z) for z in z_table.zs]),
             "r_max": args.r_max,
         }
 

diff --git a/mace/data/utils.py b/mace/data/utils.py
@@ -269,16 +269,17 @@ def load_from_xyz(
                 len(atoms) == 1 and atoms.info.get("config_type") == "IsolatedAtom"
             )
             if isolated_atom_config:
+                atomic_number = int(atoms.get_atomic_numbers()[0])
                 if energy_key in atoms.info.keys():
-                    atomic_energies_dict[atoms.get_atomic_numbers()[0]] = atoms.info[
+                    atomic_energies_dict[atomic_number] = float(atoms.info[
                         energy_key
-                    ]
+                    ])
                 else:
                     logging.warning(
                         f"Configuration '{idx}' is marked as 'IsolatedAtom' "
                         "but does not contain an energy. Zero energy will be used."
                     )
-                    atomic_energies_dict[atoms.get_atomic_numbers()[0]] = np.zeros(1)
+                    atomic_energies_dict[atomic_number] = 0.0
             else:
                 atoms_without_iso_atoms.append(atoms)
 

diff --git a/setup.cfg b/setup.cfg
@@ -59,6 +59,6 @@ dev =
     pytest-benchmark
     pylint
 schedulefree = schedulefree
-cueq = cuequivariance-torch
-cueq-cuda-11 = cuequivariance-ops-torch-cu11
-cueq-cuda-12 = cuequivariance-ops-torch-cu12
+cueq = cuequivariance-torch==0.1.0
+cueq-cuda-11 = cuequivariance-ops-torch-cu11==0.1.0
+cueq-cuda-12 = cuequivariance-ops-torch-cu12==0.1.0