some more updates to keep consistency with local version

src/streamlit_app.py

@@ -946,7 +946,7 @@ def get_mace_model(model_path, dispersion, device, selected_default_dtype):
 @st.cache_resource
 def get_fairchem_model(selected_model_name, model_path_or_name, device, selected_task_type_fc): # Renamed args to avoid conflict
     predictor = pretrained_mlip.get_predict_unit(model_path_or_name, device=device)
-    if selected_model_name == "UMA Small":
+    if "UMA Small" in selected_model_name:
         calc = FAIRChemCalculator(predictor, task_name=selected_task_type_fc)
     else:
         calc = FAIRChemCalculator(predictor, task_name="omol")
@@ -1033,7 +1033,7 @@ if model_type == "MACE":
 if model_type == "FairChem":
     selected_model = st.sidebar.selectbox("Select FairChem Model:", list(FAIRCHEM_MODELS.keys()))
     model_path = FAIRCHEM_MODELS[selected_model]
-    if selected_model == "UMA Small":
+    if "UMA Small" in selected_model:
         st.sidebar.warning("Meta FAIR Acceptable Use Policy applies.")
         selected_task_type = st.sidebar.selectbox("Select UMA Model Task Type:", ["omol", "omat", "omc", "odac", "oc20"])
         if selected_task_type == "omol" and atoms is not None:
@@ -1041,6 +1041,10 @@ if model_type == "FairChem":
             spin_multiplicity = st.sidebar.number_input("Spin Multiplicity (2S + 1)", min_value=1, max_value=11, step=1, value=int(atoms.info.get("spin",0) if atoms.info.get("spin",0) is not None else 1)) # Assuming spin in atoms.info is S
             atoms.info["charge"] = charge
             atoms.info["spin"] = spin_multiplicity # FairChem expects multiplicity
+        else:
+            atoms.info["charge"] = 0
+            atoms.info["spin"] = 1 # FairChem expects multiplicity
+            
 if model_type == "ORB":
     selected_model = st.sidebar.selectbox("Select ORB Model:", list(ORB_MODELS.keys()))
     model_path = ORB_MODELS[selected_model]
@@ -1086,6 +1090,10 @@ if "Optimization" in task:
     optimizer_type = st.sidebar.selectbox("Optimizer:", ["BFGS", "LBFGS", "FIRE"], index=1) # Renamed to optimizer_type
 
 
+if "Vibration" in task:
+    st.write("### Thermodynamic Quantities (Molecule Only)")
+    T = st.sidebar.number_input("Temperature (K)", value=298.15)
+
 if atoms is not None:
     col1, col2 = st.columns(2)
     
@@ -1114,7 +1122,7 @@ if atoms is not None:
         st.markdown("### Selected Model")
         st.write(f"**Model Type:** {model_type}")
         st.write(f"**Model:** {selected_model}")
-        if model_type == "FairChem" and selected_model == "UMA Small":
+        if model_type == "FairChem" and "UMA Small" in selected_model:
             st.write(f"**UMA Task Type:** {selected_task_type}")
         if model_type == "MACE":
             st.write(f"**Dispersion:** {dispersion}")
@@ -1204,7 +1212,7 @@ if atoms is not None:
                                 st.write("Fetching FairChem reference energies for isolated atoms...")
                                 ref_key_suffix = "_elem_refs"
                                 chosen_ref_list_name = None
-                                if selected_model == "UMA Small":
+                                if "UMA Small" in selected_model:
                                     if selected_task_type:
                                         chosen_ref_list_name = selected_task_type + ref_key_suffix
                                 elif "ESEN" in selected_model:
@@ -1396,15 +1404,10 @@ if atoms is not None:
                         show_trajectory_and_controls()
                     elif task == "Vibrational Mode Analysis":
                         # Conversion factors
-
                         from ase.units import kB as kB_eVK, _Nav, J  # ASE's constants
-
                         from scipy.constants import physical_constants
-
                         kB_JK = physical_constants["Boltzmann constant"][0]  # J/K
-
                         is_periodic = any(calc_atoms.pbc)
-
                         st.write("Running vibrational mode analysis using finite differences...")
 
                         natoms = len(calc_atoms)
@@ -1592,8 +1595,8 @@ with st.expander('ℹ️ About This App & Foundational MLIPs'):
     4.  **Run**: Click "Run Calculation" and view the results.
 
     **Atomization/Cohesive Energy Notes:**
-    - **Atomization Energy** ($E_{\text{atomization}} = \sum E_{\text{isolated atoms}} - E_{\text{molecule}}$) is typically for non-periodic systems (molecules).
-    - **Cohesive Energy** ($E_{\text{cohesive}} = (\sum E_{\text{isolated atoms}} - E_{\text{bulk system}}) / N_{\text{atoms}}$) is for periodic systems.
+    - **Atomization Energy** ($E_{\\text{atomization}} = \sum E_{\\text{isolated atoms}} - E_{\\text{molecule}}$) is typically for non-periodic systems (molecules).
+    - **Cohesive Energy** ($E_{\\text{cohesive}} = (\sum E_{\\text{isolated atoms}} - E_{\\text{bulk system}}) / N_{\\text{atoms}}$) is for periodic systems.
     - For **MACE models**, isolated atom energies are computed on-the-fly.
     - For **FairChem models**, isolated atom energies are based on pre-tabulated reference values (provided in a YAML-like structure within the app). Ensure the selected FairChem task type (`omol`, `omat`, etc. for UMA models) or model type (ESEN models use `omol` references) aligns with the system and has the necessary elemental references.
     """)