Merge pull request #82 from muon-spectroscopy-computational-project/7…

…3_mutable_default_arguments

Replace instances of mutable default arguments #73

pymuonsuite/dipolar/field.py

@@ -72,11 +72,12 @@ def __init__(
         self,
         atoms,
         mu_pos,
-        isotopes={},
+        isotopes=None,
         isotope_list=None,
         cutoff=10,
         overlap_eps=1e-3,
     ):
+        isotopes = {} if isotopes is None else isotopes
 
         # Get positions, cell, and species, only things we care about
         self.cell = np.array(atoms.get_cell())
@@ -147,7 +148,7 @@ def set_moments(self, moments, moment_type="e"):
     def dipten(self):
         return np.sum(self.spins[:, None, None] * self._dT, axis=0)
 
-    def frequency(self, axis=[0, 0, 1]):
+    def frequency(self, axis=(0, 0, 1)):
 
         D = self.dipten()
         return np.sum(np.dot(D, axis) * axis)
@@ -173,7 +174,7 @@ def pwd_spec(self, width=None, h_steps=100, nsteps=100):
 
         return om, spec
 
-    def random_spec_uniaxial(self, axis=[0, 0, 1], width=None, h_steps=100, occ=1.0):
+    def random_spec_uniaxial(self, axis=(0, 0, 1), width=None, h_steps=100, occ=1.0):
 
         # Consider individual dipolar constants
         DD = self.spins[:, None, None] * self._dT

pymuonsuite/io/castep.py

@@ -21,7 +21,7 @@
 
 
 class ReadWriteCastep(ReadWrite):
-    def __init__(self, params={}, script=None, calc=None):
+    def __init__(self, params=None, script=None, calc=None):
         """
         |   params (dict)           Contains muon symbol, parameter file,
         |                           k_points_grid.
@@ -40,13 +40,6 @@ def __init__(self, params={}, script=None, calc=None):
         if calc is not None and params != {}:
             self._create_calculator()
 
-    def _validate_params(self, params):
-        if not (isinstance(params, dict)):
-            raise ValueError("params should be a dict, not ", type(params))
-            return
-        else:
-            return params
-
     def set_params(self, params):
         """
         |   params (dict)           Contains muon symbol, parameter file,

pymuonsuite/io/dftb.py

@@ -38,7 +38,7 @@
 
 
 class ReadWriteDFTB(ReadWrite):
-    def __init__(self, params={}, script=None, calc=None):
+    def __init__(self, params=None, script=None, calc=None):
         """
         |   Args:
         |   params (dict):          Contains dftb_set, k_points_grid,
@@ -70,11 +70,7 @@ def set_params(self, params):
         |                           charged are also required in the case
         |                           of writing geom_opt input files
         """
-        if not (isinstance(params, dict)):
-            raise ValueError("params should be a dict, not ", type(params))
-            return
-
-        self.params = deepcopy(params)
+        self.params = deepcopy(self._validate_params(params))
         # resetting this to None makes sure that the calc is recreated after
         # the params are updated:
         self._calc_type = None

pymuonsuite/io/readwrite.py

@@ -5,7 +5,7 @@
 
 
 class ReadWrite(object):
-    def __init__(self, params={}, script=None, calc=None):
+    def __init__(self, params=None, script=None, calc=None):
         """
         |   params (dict)           parameters for writing input files
         |   script (str):           Path to a file containing a submission
@@ -19,7 +19,23 @@ def __init__(self, params={}, script=None, calc=None):
         """
         self._calc = calc
         self.script = script
-        self.params = params
+        self.params = self._validate_params(params)
+
+    def _validate_params(self, params: dict) -> dict:
+        """
+        | Args:
+        |   params (dict): dict of parameters to validate
+        | Returns:
+        |   (dict): params, or an empty dict if they were None
+        | Raises:
+        |   TypeError: params is neither None nor a dict
+        """
+        if params is None:
+            return {}
+        elif isinstance(params, dict):
+            return params
+        else:
+            raise TypeError(f"params should be a dict, not {type(params)}")
 
     def read(self, folder, sname=None):
         raise (
@@ -40,11 +56,7 @@ def set_params(self, params):
         |   params (dict)           Contains muon symbol, parameter file,
         |                           k_points_grid.
         """
-        if not (isinstance(params, dict)):
-            raise ValueError("params should be a dict, not ", type(params))
-            return
-        else:
-            self.params = params
+        self.params = self._validate_params(params)
 
     def set_script(self, script):
         """

pymuonsuite/io/uep.py

@@ -10,7 +10,7 @@
 
 
 class ReadWriteUEP(ReadWrite):
-    def __init__(self, params={}, script=None):
+    def __init__(self, params=None, script=None):
         self.set_script(script)
         self.set_params(params)
 

pymuonsuite/quantum/vibrational/phonons.py

@@ -21,7 +21,7 @@
 def ase_phonon_calc(
     struct,
     calc=None,
-    kpoints=[1, 1, 1],
+    kpoints=(1, 1, 1),
     ftol=0.01,
     force_clean=False,
     name="asephonon",
@@ -36,7 +36,7 @@ def ase_phonon_calc(
     |   calc (ase.Calculator):  Calculator for energies and forces (if not
     |                           present, use the one from struct)
     |   kpoints (np.ndarray):   Kpoint grid for phonon calculation. If None, just
-    |                           do a Vibration modes calculation (default is [1,1,1])
+    |                           do a Vibration modes calculation (default is (1,1,1))
     |   ftol (float):           Tolerance for geometry optimisation (default
     |                           is 0.01 eV/Ang)
     |   force_clean (bool):     If True, force a deletion of all phonon files

pymuonsuite/quantum/vibrational/schemes.py

@@ -126,7 +126,9 @@ def save(self, file):
     def load(file):
         return pickle.load(open(file))
 
-    def recalc_all(self, displ_args={}, weights_args={}):
+    def recalc_all(self, displ_args: dict = None, weights_args: dict = None):
+        displ_args = {} if displ_args is None else displ_args
+        weights_args = {} if weights_args is None else weights_args
         self.recalc_displacements(**displ_args)
         self.recalc_weights(**weights_args)