Fix issue with MACE error table following training. (duartegroup#104)

* Fix issue with MACE error table following training.

* Update mace.py

* Changes to error table function

* Update mace.py

* Update mace.py

---------

Co-authored-by: Martin Ozbej Flerin Maver <wadh6506@aleph.chem.ox.ac.uk>
Co-authored-by: Hanwen1018 <70756446+Hanwen1018@users.noreply.github.com>

environment.yml

@@ -13,7 +13,7 @@ dependencies:
   - cython
   - dscribe=2.0
   - matplotlib-base
-  - numpy
+  - numpy<2
   - pytest=8
   - pytest-cov=5
   - py-plumed

environment_ace.yml

@@ -13,7 +13,7 @@ dependencies:
   - cython
   - dscribe=2.0
   - matplotlib-base
-  - numpy
+  - numpy<2
   - pytest=8
   - pytest-cov=5
   - py-plumed

environment_mace.yml

@@ -24,7 +24,7 @@ dependencies:
   - openmm
   - openmm-torch
   - nnpops
+  - openmm-ml
   - pip:
-    - openmmml@git+https://github.com/openmm/openmm-ml.git@main
     - ase@git+https://gitlab.com/ase/ase.git@f2615a6e9a # For PLUMED
     - mace-torch

mlptrain/potentials/mace/mace.py

@@ -210,17 +210,14 @@ def _print_error_table(self) -> None:
 
         logging.info('Generating error table')
 
-        all_collections = [
-            ('train', self.train_configs),
-            ('valid', self.valid_configs),
-        ]
+        all_collections = {
+            'training': self.train_loader, 
+            'validation': self.valid_loader,
+        }
 
         table = create_error_table(
             table_type=Config.mace_params['error_table'],
-            all_collections=all_collections,
-            z_table=self.z_table,
-            r_max=Config.mace_params['r_max'],
-            valid_batch_size=self.valid_batch_size,
+            all_data_loaders=all_collections,
             model=self.model,
             loss_fn=self.loss_fn,
             output_args=self.output_args,