update to use conda-forge package

MolSSI · Feb 1, 2024 · be5e5ba · be5e5ba
1 parent 4758fb4
commit be5e5ba
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Showing 2 changed files with 4 additions and 13 deletions.
diff --git a/devtools/conda-envs/mace.yaml b/devtools/conda-envs/mace.yaml
@@ -11,18 +11,9 @@ dependencies:
   - pydantic>=1.0.0
 
   # mace deps
-  - pytorch>=2.0.0
-  - numpy
-  - scipy
-  - ase
-  - opt_einsum
-  - e3nn
+  - pymace
 
     # Testing
   - pytest
   - pytest-cov
-  - codecov
-
-  - pip:
-    - matscipy
-    - git+https://github.com/ACEsuit/mace.git@develop
+  - codecov
diff --git a/qcengine/programs/mace.py b/qcengine/programs/mace.py
@@ -33,7 +33,7 @@ def found(self, raise_error: bool = False) -> bool:
             "mace",
             return_bool=True,
             raise_error=raise_error,
-            raise_msg="Please install via github ",
+            raise_msg="Please install via `mamba install pymace -c conda-forge`",
         )
 
     def get_version(self) -> str:
@@ -65,7 +65,7 @@ def load_model(self, name: str):
                 model = torch.load(name, map_location=torch.device("cpu"))
             except FileNotFoundError:
                 raise InputError(
-                    "The mace harness can only run local models or a MACE-OFF23 model (`small`, `medium`, `large`"
+                    "The mace harness can only run local models or a MACE-OFF23 model (`small`, `medium`, `large`)"
                 )
         comp_mod = jit.compile(model)
         self._CACHE[model_name] = (comp_mod, float(model.r_max), model.atomic_numbers)