Merge pull request #64 from pyiron/phonopy

Convert from phonopy to ASE

structuretoolkit/common/__init__.py

@@ -13,3 +13,4 @@
     pymatgen_to_ase,
 )
 from structuretoolkit.common.pyscal import ase_to_pyscal
+from structuretoolkit.common.phonopy import phonopy_to_atoms, atoms_to_phonopy

structuretoolkit/common/phonopy.py

@@ -0,0 +1,36 @@
+def phonopy_to_atoms(ph_atoms):
+    """
+    Convert Phonopy Atoms to ASE-like Atoms
+    Args:
+        ph_atoms: Phonopy Atoms object
+
+    Returns: ASE-like Atoms object
+
+    """
+    from ase.atoms import Atoms
+
+    return Atoms(
+        symbols=list(ph_atoms.get_chemical_symbols()),
+        positions=list(ph_atoms.get_positions()),
+        cell=list(ph_atoms.get_cell()),
+        pbc=True,
+    )
+
+
+def atoms_to_phonopy(atom):
+    """
+    Convert ASE-like Atoms to Phonopy Atoms
+    Args:
+        atom: ASE-like Atoms
+
+    Returns:
+        Phonopy Atoms
+
+    """
+    from phonopy.structure.atoms import PhonopyAtoms
+
+    return PhonopyAtoms(
+        symbols=list(atom.get_chemical_symbols()),
+        scaled_positions=list(atom.get_scaled_positions()),
+        cell=list(atom.get_cell()),
+    )