changed pydantic version and barostat condition to allow nvt

deepdrivemd/apps/cvae_train/__init__.py

@@ -30,7 +30,7 @@ class CVAESettings(BaseSettings):
     latent_dim: int = 10
     lambda_rec: float = 1.0
     num_data_workers: int = 0
-    prefetch_factor: int = 2
+    prefetch_factor: Optional[int] = 2
     batch_size: int = 64
     device: str = "cuda"
     optimizer_name: str = "RMSprop"

deepdrivemd/apps/openmm_simulation/app.py

@@ -101,7 +101,7 @@ def _configure_amber_explicit(
                 (1, 1, 1) * u.bar, temperature_kelvin * u.kelvin, False, False, True
             )
         )
-    else:
+    elif "Barostat" in explicit_barostat:
         raise ValueError(f"Invalid explicit_barostat option: {explicit_barostat}")
 
     sim = app.Simulation(

requirements/requirements.txt

@@ -1,5 +1,5 @@
 parsl==2023.3.13
-pydantic==1.10.6
+pydantic==1.10.9
 pyyaml==6.0
 colmena==0.4.5
 MDAnalysis==2.3.0

setup.cfg

@@ -12,7 +12,7 @@ author_email = [email protected]
 [options]
 packages = find:
 install_requires =
-    pydantic==1.10.6
+    pydantic>=1.10.6
     pyyaml==6.0
     colmena==0.4.5
     parsl==2023.3.13
@@ -67,4 +67,4 @@ ignore_missing_imports = True
 ignore_missing_imports = True
 
 [mypy-mdlearn.*]
-ignore_missing_imports = True
+ignore_missing_imports = True