Log wrong user inputs

var_mesh/gen_mesh.py

@@ -43,6 +43,26 @@ def var_mesh(mesh, thres=1e-6, precise=True, mode='pyscf'):
     # Initialize logger
     verbose = mesh.verbose
     log = logger.Logger(stdout, verbose)
+    # Handle user inputs
+    if not isinstance(mesh, dft.gen_grid.Grids):
+        log.error('The mesh parameter has to be a Grids object.')
+    if not isinstance(thres, float) and not isinstance(thres, int):
+        log.error('The threshold parameter has to be a number.')
+    if thres < 0:
+        log.error('The threshold parameter has to be positive.')
+    if not isinstance(precise, bool):
+        log.error('The precise parameter has to be a boolean.')
+    if not isinstance(mode, str):
+        log.error('The mode parameter has to be a string.')
+    mode = mode.lower()
+    supported = ('pyscf', 'erkale', 'gamess')
+    if mode not in supported:
+        log.error('The mode parameter has to be one of \'%s\'.',
+                  '\', \''.join(supported))
+    if mode != 'pyscf' and precise:
+        log.warn('The precise parameter has no effect when using %s mode.',
+                 mode)
+
     # Create calculator to generate the initial density
     mf = dft.RKS(mesh.mol)
     mf.max_cycle = 0
@@ -52,10 +72,6 @@ def var_mesh(mesh, thres=1e-6, precise=True, mode='pyscf'):
     mf.mol.verbose = 0
     mf.grids.verbose = 0
 
-    mode = mode.lower()
-    if mode != 'pyscf' and precise:
-        log.warn('The precise option has no effect when using %s mode.', mode)
-
     # Enter coarse grid search
     types = atom_types(mesh.mol)
     steps = get_steps()

var_mesh/helpers.py

@@ -6,8 +6,11 @@
 
 import matplotlib.pyplot as plt
 from mpl_toolkits.mplot3d import Axes3D
+from pyscf.dft.gen_grid import Grids
 from pyscf.dft.radi import BRAGG_RADII
 from pyscf.gto import charge
+from pyscf.lib import logger
+from sys import stdout
 
 # Color some atoms with their respective CPK color
 # https://en.wikipedia.org/wiki/CPK_coloring
@@ -32,6 +35,15 @@ def plot_mesh_3d(mesh, weight=False, **kwargs):
             Scale grid points by their weights when set to ``True``. Integers
             will scale grid points.
     '''
+    # Initialize logger
+    verbose = mesh.verbose
+    log = logger.Logger(stdout, verbose)
+    # Handle user inputs
+    if not isinstance(mesh, Grids):
+        log.error('The mesh parameter has to be a Grids object.')
+    if not isinstance(weight, bool) and not isinstance(weight, int):
+        log.error('The weight parameter has to be a boolean or an integer.')
+
     mol = mesh.mol
     coords = mesh.coords
     atoms = mol.atom_coords()
@@ -75,15 +87,32 @@ def plot_mesh_2d(mesh, weight=False, plane='xy'):
             will scale grid points.
 
         plane : str
-            Contains the plane to project on to. Needs two elements of ``x``,
-            ``y``, and ``z``.
+            Contains the plane to project on to. Needs two elements of ``'x'``,
+            ``'y'``, and ``'z'``.
     '''
     # Dictionary to map input axes to their coordinates
     ax = {
         'x': 0,
         'y': 1,
         'z': 2
     }
+
+    # Initialize logger
+    verbose = mesh.verbose
+    log = logger.Logger(stdout, verbose)
+    # Handle user inputs
+    if not isinstance(mesh, Grids):
+        log.error('The mesh parameter has to be a Grids object.')
+    if not isinstance(weight, bool) and not isinstance(weight, int):
+        log.error('The weight parameter has to be a boolean or an integer.')
+    if not isinstance(plane, str):
+        log.error('The plane parameter has to be a string.')
+    if len(plane) != 2:
+        log.error('The plane parameter has to be a string of length 2.')
+    if not set(plane).issubset(ax.keys()):
+        log.error('The plane parameter only accepts combinations of \'%s\'.',
+                  '\', \''.join(ax.keys()))
+
     ax1, ax2 = list(plane.lower())
     mol = mesh.mol
     coords = mesh.coords