Merge pull request #418 from phonopy/release

Release v3.18.0

doc/changelog.md

@@ -2,7 +2,7 @@
 
 # Change Log
 
-## Jul-xx-2025: Version 3.17.2
+## Jul-22-2025: Version 3.18.0
 
 - Changed `Phono3py.run_imag_self_energy()` to return `ImagSelfEnergyValues`.
 - Traditional force constants symmetrizer now applies translational and

doc/conf.py

@@ -58,9 +58,9 @@ copyright = "2015, Atsushi Togo"
 # built documents.
 #
 # The short X.Y version.
-version = "3.17"
+version = "3.18"
 # The full version, including alpha/beta/rc tags.
-release = "3.17.1"
+release = "3.18.0"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

phono3py/api_phono3py.py

@@ -81,7 +81,10 @@ from phonopy.structure.symmetry import Symmetry
 
 from phono3py.conductivity.init_direct_solution import get_thermal_conductivity_LBTE
 from phono3py.conductivity.init_rta import get_thermal_conductivity_RTA
-from phono3py.interface.fc_calculator import FC3Solver
+from phono3py.interface.fc_calculator import (
+    FC3Solver,
+    extract_fc2_fc3_calculators_options,
+)
 from phono3py.interface.phono3py_yaml import Phono3pyYaml
 from phono3py.phonon.grid import BZGrid
 from phono3py.phonon3.dataset import forces_in_dataset
@@ -1556,12 +1559,13 @@ class Phono3py:
 
         if fc_calculator == "traditional" or fc_calculator is None:
             if symmetrize_fc3r:
+                fc3_calc_opts = extract_fc2_fc3_calculators_options(
+                    fc_calculator_options, 3
+                )
                 if use_symfc_projector and fc_calculator is None:
-                    self.symmetrize_fc3(
-                        use_symfc_projector=True, options=fc_calculator_options
-                    )
+                    self.symmetrize_fc3(use_symfc_projector=True, options=fc3_calc_opts)
                 else:
-                    self.symmetrize_fc3(options=fc_calculator_options)
+                    self.symmetrize_fc3(options=fc3_calc_opts)
         elif fc_calculator == "symfc":
             symfc_solver = cast(SymfcFCSolver, fc_solver.fc_solver)
             fc3_nonzero_elems = symfc_solver.get_nonzero_atomic_indices_fc3()
@@ -1584,13 +1588,15 @@ class Phono3py:
             self._fc2 = fc2
             if fc_calculator == "traditional" or fc_calculator is None:
                 if symmetrize_fc3r:
+                    fc2_calc_opts = extract_fc2_fc3_calculators_options(
+                        fc_calculator_options, 2
+                    )
                     if use_symfc_projector and fc_calculator is None:
                         self.symmetrize_fc2(
-                            use_symfc_projector=True,
-                            options=fc_calculator_options,
+                            use_symfc_projector=True, options=fc2_calc_opts
                         )
                     else:
-                        self.symmetrize_fc2(options=fc_calculator_options)
+                        self.symmetrize_fc2(options=fc2_calc_opts)
 
     def symmetrize_fc3(
         self,
@@ -2457,7 +2463,7 @@ class Phono3py:
 
         self._mlp.save(filename=filename)
 
-    def load_mlp(self, filename: str | None = None):
+    def load_mlp(self, filename: str | os.PathLike | None = None):
         """Load machine learning potential."""
         self._mlp = PhonopyMLP(log_level=self._log_level)
         self._mlp.load(filename=filename)

phono3py/cui/create_force_constants.py

@@ -212,12 +212,12 @@ def develop_pypolymlp(
                 ".xz",
                 ".gz",
                 ".bz2",
-                "lzma",
+                ".lzma",
             ]:
                 continue
             if log_level:
-                print(f'Load MLPs from "{mlp_filename}".')
-            ph3py.load_mlp(mlp_filename)
+                print(f'Load MLPs from "{_mlp_filename}".')
+            ph3py.load_mlp(_mlp_filename)
             mlp_loaded = True
             if log_level and mlp_filename == "phono3py.pmlp":
                 print(f'Loading MLPs from "{_mlp_filename}" is obsolete.')

phono3py/cui/load.py

@@ -438,7 +438,6 @@ def compute_force_constants_from_datasets(
         fc3_calc_opts, cutoff_pair_distance
     )
     fc2_calc_opts = extract_fc2_fc3_calculators_options(fc_calculator_options, 2)
-    exist_fc2 = ph3py.fc2 is not None
     if ph3py.fc3 is None and forces_in_dataset(ph3py.dataset):
         ph3py.produce_fc3(
             symmetrize_fc3r=symmetrize_fc,
@@ -448,7 +447,7 @@ def compute_force_constants_from_datasets(
             use_symfc_projector=load_phono3py_yaml,
         )
 
-    if not exist_fc2:
+    if ph3py.fc2 is None or fc3_calculator != fc2_calculator:
         if (
             ph3py.phonon_supercell_matrix is None and forces_in_dataset(ph3py.dataset)
         ) or (

phono3py/version.py

@@ -34,4 +34,4 @@
 # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 # POSSIBILITY OF SUCH DAMAGE.
 
-__version__ = "3.17.1"
+__version__ = "3.18.0"