PhononMaker document default values

src/atomate2/cp2k/sets/base.py

@@ -542,7 +542,7 @@ def _combine_kpoints(*kpoints_objects: Kpoints) -> Kpoints:
     weights = []
 
     for kpoints_object in filter(None, kpoints_objects):
-        if not kpoints_object.style == Kpoints.supported_modes.Reciprocal:
+        if kpoints_object.style != Kpoints.supported_modes.Reciprocal:
             raise ValueError(
                 "Can only combine kpoints with style=Kpoints.supported_modes.Reciprocal"
             )

src/atomate2/forcefields/flows/phonons.py

@@ -186,7 +186,7 @@ def make(
             )
 
         if (
-            not self.use_symmetrized_structure == "primitive"
+            self.use_symmetrized_structure != "primitive"
             and self.kpath_scheme != "seekpath"
         ):
             raise ValueError(

src/atomate2/vasp/flows/phonons.py

@@ -53,25 +53,25 @@ class PhononMaker(Maker):
 
     Parameters
     ----------
-    name : str
+    name : str = "phonon"
         Name of the flows produced by this maker.
-    sym_reduce : bool
+    sym_reduce : bool = True
         Whether to reduce the number of deformations using symmetry.
-    symprec : float
+    symprec : float = 1e-4
         Symmetry precision to use in the
         reduction of symmetry to find the primitive/conventional cell
         (use_primitive_standard_structure, use_conventional_standard_structure)
         and to handle all symmetry-related tasks in phonopy
-    displacement: float
+    displacement: float = 0.01
         displacement distance for phonons
-    min_length: float
+    min_length: float = 20.0
         min length of the supercell that will be built
-    prefer_90_degrees: bool
+    prefer_90_degrees: bool = True
         if set to True, supercell algorithm will first try to find a supercell
         with 3 90 degree angles
-    get_supercell_size_kwargs: dict
+    get_supercell_size_kwargs: dict = {}
         kwargs that will be passed to get_supercell_size to determine supercell size
-    use_symmetrized_structure: str
+    use_symmetrized_structure: str or None = None
         allowed strings: "primitive", "conventional", None
 
         - "primitive" will enforce to start the phonon computation
@@ -106,7 +106,7 @@ class PhononMaker(Maker):
         Keyword arguments passed to :obj:`generate_frequencies_eigenvectors`.
     create_thermal_displacements: bool
         Bool that determines if thermal_displacement_matrices are computed
-    kpath_scheme: str
+    kpath_scheme: str = "seekpath"
         scheme to generate kpoints. Please be aware that
         you can only use seekpath with any kind of cell
         Otherwise, please use the standard primitive structure
@@ -116,7 +116,7 @@ class PhononMaker(Maker):
         seekpath can be used with any kind of unit cell as
         it relies on phonopy to handle the relationship
         to the primitive cell and not pymatgen
-    code: str
+    code: str = "vasp"
         determines the DFT code. currently only vasp is implemented.
         This keyword might enable the implementation of other codes
         in the future
@@ -195,20 +195,18 @@ def make(
             )
 
         if (
-            not self.use_symmetrized_structure == "primitive"
+            self.use_symmetrized_structure != "primitive"
             and self.kpath_scheme != "seekpath"
         ):
             raise ValueError(
                 "You can only use other kpath schemes with the primitive standard "
                 "structure"
             )
 
-        if self.kpath_scheme not in [
-            "seekpath",
-            "hinuma",
-            "setyawan_curtarolo",
-            "latimer_munro",
-        ]:
+        if (
+            self.kpath_scheme
+            not in "seekpath hinuma setyawan_curtarolo latimer_munro".split()
+        ):
             raise ValueError("kpath scheme is not implemented")
 
         jobs = []