Phonon supercell for phono3py in velph

phonopy · Sep 1, 2024 · 3fb27cf · 3fb27cf
1 parent c31afad
commit 3fb27cf
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Showing 2 changed files with 3 additions and 11 deletions.
diff --git a/src/phelel/velph/cli/phono3py/__init__.py b/src/phelel/velph/cli/phono3py/__init__.py
@@ -64,16 +64,10 @@ def cmd_init(toml_filename: str, random_displacements: Optional[int]):
     type=click.Path(),
     default="velph.toml",
 )
-@click.option(
-    "--yaml-filename",
-    "yaml_filename",
-    nargs=1,
-    type=click.Path(),
-    default="phono3py/phono3py_disp.yaml",
-)
 @click.help_option("-h", "--help")
-def cmd_generate(toml_filename: str, yaml_filename: str):
+def cmd_generate(toml_filename: str):
     """Generate phono3py input files."""
+    yaml_filename = "phono3py/phono3py_disp.yaml"
     if not pathlib.Path("POTCAR").exists():
         click.echo('"POTCAR" not found in current directory.')
 

diff --git a/src/phelel/velph/cli/phono3py/init.py b/src/phelel/velph/cli/phono3py/init.py
@@ -27,9 +27,7 @@ def run_init(
     """
     convcell = parse_cell_dict(toml_dict["unitcell"])
     supercell_matrix = toml_dict["phelel"].get("supercell_dimension", None)
-    phonon_supercell_matrix = toml_dict["phelel"].get(
-        "phonon_supercell_dimension", None
-    )
+    phonon_supercell_matrix = toml_dict["phonopy"].get("supercell_dimension", None)
     if "primitive_cell" in toml_dict:
         primitive = parse_cell_dict(toml_dict["primitive_cell"])
         primitive_matrix = np.dot(np.linalg.inv(convcell.cell.T), primitive.cell.T)