Added new optimizers

src/streamlit_app.py

@@ -4,13 +4,14 @@ import io
 import tempfile
 import torch
 # FOR CPU only mode
-# torch._dynamo.config.suppress_errors = True
+torch._dynamo.config.suppress_errors = True
 # Or disable compilation entirely
 # torch.backends.cudnn.enabled = False
 import numpy as np
 from ase import Atoms
 from ase.io import read, write
-from ase.optimize import BFGS, LBFGS, FIRE
+from ase.optimize import BFGS, LBFGS, FIRE, LBFGSLineSearch, BFGSLineSearch, GPMin, MDMin
+from ase.optimize.sciopt import SciPyFminBFGS, SciPyFminCG
 from ase.optimize.basin import BasinHopping
 from ase.optimize.minimahopping import MinimaHopping
 from ase.units import kB
@@ -1258,7 +1259,7 @@ if atoms is not None:
     atoms.info["spin"] = atoms.info.get("spin", 1) # Default spin (usually 2S for ASE, model might want 2S+1)
     
     # Display confirmation in the main area (optional, helps the user confirm what's loaded)
-    st.markdown(f"**Loaded Structure:** {atoms.get_chemical_formula()} ({len(atoms)} atoms)")
+    # st.markdown(f"**Loaded Structure:** {atoms.get_chemical_formula()} ({len(atoms)} atoms)")
 
 st.sidebar.markdown("## Model Selection")
 if mattersim_available:
@@ -1365,7 +1366,8 @@ if "Optimization" in task:
     else:
         max_steps = st.sidebar.slider("Maximum Steps:", min_value=10, max_value=200, value=50, step=1)
         fmax = st.sidebar.slider("Convergence Threshold (eV/Å):", min_value=0.001, max_value=0.1, value=0.01, step=0.001, format="%.3f")
-        optimizer_type = st.sidebar.selectbox("Optimizer:", ["BFGS", "LBFGS", "FIRE"], index=1)
+        # optimizer_type = st.sidebar.selectbox("Optimizer:", ["BFGS", "LBFGS", "FIRE"], index=1)
+        optimizer_type = st.sidebar.selectbox("Optimizer:", ["BFGS", "BFGSLineSearch", "LBFGS", "LBFGSLineSearch", "FIRE", "GPMin", "MDMin"], index=1)
 
 if "Vibration" in task:
     st.write("### Thermodynamic Quantities (Molecule Only)")
@@ -1555,10 +1557,24 @@ if atoms is not None:
                         traj_filename = tempfile.NamedTemporaryFile(delete=False, suffix=".traj").name
                         if optimizer_type == "BFGS":
                             opt = BFGS(opt_atoms_obj, trajectory=traj_filename)
+
+                        elif optimizer_type == "BFGSLineSearch":
+                            opt = BFGSLineSearch(opt_atoms_obj, trajectory=traj_filename)
+
                         elif optimizer_type == "LBFGS":
                             opt = LBFGS(opt_atoms_obj, trajectory=traj_filename)
-                        else: # FIRE
+
+                        elif optimizer_type == "LBFGSLineSearch":
+                            opt = LBFGSLineSearch(opt_atoms_obj, trajectory=traj_filename)
+
+                        elif optimizer_type == "FIRE":
                             opt = FIRE(opt_atoms_obj, trajectory=traj_filename)
+
+                        elif optimizer_type == "GPMin":
+                            opt = GPMin(opt_atoms_obj, trajectory=traj_filename)
+
+                        elif optimizer_type == "MDMin":
+                            opt = MDMin(opt_atoms_obj, trajectory=traj_filename)
                         
                         # opt.attach(streamlit_log, interval=1) # Removed lambda for simplicity if streamlit_log is defined correctly
                         opt.attach(lambda: streamlit_log(opt), interval=1)