Update pypolymlp feature

phonopy · Jun 28, 2024 · 3d49320 · 3d49320
1 parent 20a4021
commit 3d49320
Show file tree

Hide file tree

Showing 2 changed files with 26 additions and 12 deletions.
diff --git a/phono3py/api_phono3py.py b/phono3py/api_phono3py.py
@@ -2176,6 +2176,8 @@ def develop_mlp(self, params: Optional[Union[PypolymlpParams, dict, str]] = None
 
         if params is not None:
             _params = parse_mlp_params(params)
+        else:
+            _params = params
 
         disps = self._mlp_dataset["displacements"]
         forces = self._mlp_dataset["forces"]

diff --git a/phono3py/cui/create_force_constants.py b/phono3py/cui/create_force_constants.py
@@ -452,7 +452,7 @@ def _create_phono3py_fc3(
     cutoff_pair_distance: Optional[float],
     fc_calculator: Optional[str],
     fc_calculator_options: Optional[str],
-    use_pypoymplp: bool,
+    use_pypolymlp: bool,
     mlp_params: Union[str, dict, PypolymlpParams],
     displacement_distance: Optional[float],
     number_of_snapshots: Optional[int],
@@ -495,7 +495,7 @@ def _create_phono3py_fc3(
         # from _get_type2_dataset
         file_exists(e.filename, log_level)
 
-    if use_pypoymplp:
+    if use_pypolymlp:
         phono3py.mlp_dataset = dataset
         run_pypolymlp_to_compute_forces(
             phono3py,
@@ -524,19 +524,31 @@ def run_pypolymlp_to_compute_forces(
     log_level: int,
 ):
     """Run pypolymlp to compute forces."""
-    if displacement_distance is None:
-        _displacement_distance = 0.001
-    else:
-        _displacement_distance = displacement_distance
-
     if log_level:
         print("-" * 29 + " pypolymlp start " + "-" * 30)
-        print("MLP parameters:")
+        print("Pypolymlp is a generator of polynomial machine learning potentials.")
+        print("Please cite the paper:")
+        print("A. Seko, J. Appl. Phys. 133, 011101 (2023).")
+        print("Pypolymlp is developed at https://github.com/sekocha/pypolymlp.")
         if mlp_params:
+            print("Parameters:")
             for k, v in asdict(parse_mlp_params(mlp_params)).items():
                 if v is not None:
                     print(f"  {k}: {v}")
+    if log_level > 1:
+        print("")
+    if log_level:
+        print("Developing MLPs by pypolymlp...", flush=True)
+
+    ph3py.develop_mlp(params=mlp_params)
 
+    if displacement_distance is None:
+        _displacement_distance = 0.001
+    else:
+        _displacement_distance = displacement_distance
+
+    if log_level > 1:
+        print("")
     if log_level:
         if number_of_snapshots:
             print("Generate random displacements")
@@ -547,7 +559,7 @@ def run_pypolymlp_to_compute_forces(
         else:
             print("Generate displacements")
         print(
-            f"  displacement distance: {_displacement_distance:.5f}".rstrip("0").rstrip(
+            f"  Displacement distance: {_displacement_distance:.5f}".rstrip("0").rstrip(
                 "."
             )
         )
@@ -561,16 +573,16 @@ def run_pypolymlp_to_compute_forces(
     if log_level:
         print(
             "  Number of supercells for computing forces: "
-            f"{ph3py.displacements.shape[0]}",
-            flush=True,
+            f"{ph3py.displacements.shape[0]}"
         )
+        print("Evaluate forces by pypolymlp", flush=True)
 
     if ph3py.mlp_dataset is None:
         msg = "mlp_dataset has to be set before calling this method."
         raise RuntimeError(msg)
     if ph3py.supercells_with_displacements is None:
         raise RuntimeError("Displacements are not set. Run generate_displacements.")
-    ph3py.develop_mlp(params=mlp_params)
+
     ph3py.evaluate_mlp()
 
     if log_level: