Fixed the error message when the fileformat is wrong

in the ForceTensor.
Both in the second order and third order.

Author: mesonepigreco

cellconstructor/ForceTensor.py

@@ -678,9 +678,11 @@ def WriteOnFile(self, fname,file_format='Phonopy'):
         ----------
             fname : string
                 Path to the file on which you want to save the tensor.
+            file_format : string
+                The format of the file (case insensitive). Supported formats are phonopy and D3Q.
         """
 
-        if  file_format == 'Phonopy':
+        if  file_format.lower() == 'phonopy':
 
             print("  ")
             print(" Writing FC2 on "+fname )
@@ -708,7 +710,7 @@ def WriteOnFile(self, fname,file_format='Phonopy'):
                                     f.write("{:>2d} {:>2d} {:>20.10e}\n".format(x+1, y+1, self.tensor[r_block, 3*nat1 + x, 3*nat2 + y]))
 
 
-        elif file_format == 'D3Q':
+        elif file_format.upper() == 'D3Q':
 
             print("  ")
             print(" Writing FC2 on "+fname )
@@ -727,6 +729,9 @@ def WriteOnFile(self, fname,file_format='Phonopy'):
                                         for r_block  in range(self.n_R):
                                             f.write("{:>6d} {:>6d} {:>6d} {:16.8e}\n".format(self.x_r_vector2[0, r_block],self.x_r_vector2[1, r_block],self.x_r_vector2[2, r_block], self.tensor[r_block, 3*nat1 + alpha, 3*nat2 + beta]))
 
+        else:
+            raise ValueError("Error, file_format %s not recognized. Please, use D3Q or PHONOPY." % file_format.upper())
+
     def Interpolate(self, q2, asr = False, verbose = False, asr_range = None, q_direct = None, lo_to_splitting = True):
         """
         Perform the Fourier interpolation to obtain the force constant matrix at a given q
@@ -1457,7 +1462,7 @@ def WriteOnFile(self,fname,file_format='Phonopy'):
                                             f.write("{:>6d} {:>6d} {:>6d} {:>6d} {:>6d} {:>6d} {:16.8e}\n".format(self.x_r_vector2[0, r_block],self.x_r_vector2[1, r_block],self.x_r_vector2[2, r_block],self.x_r_vector3[0, r_block],self.x_r_vector3[1, r_block],self.x_r_vector3[2, r_block], self.tensor[r_block, 3*nat1 + alpha, 3*nat2 + beta, 3*nat3 + gamma]))
 
         else:
-            raise ValueError("File format %s not recognized. Please use either PHONOPY or D3Q.")
+            raise ValueError("File format %s not recognized. Please use either PHONOPY or D3Q." % file_format.upper())
 
 
     def Center(self, nneigh=None, Far=2,tol=1.0e-5):

meson.build

@@ -1,6 +1,6 @@
 project('CellConstructor',
   ['c','fortran'],
-  version: '1.5.2',
+  version: '1.5.3',
   license: 'GPL',
   meson_version: '>= 1.1.0', # <- set min version of meson.
   default_options : [

pyproject.toml

@@ -11,7 +11,7 @@ build-backend = "mesonpy"
 [project]
 # Project metadata, which was previously in the `setup()` call of setup.py.
 name = "CellConstructor"
-version = "1.5.2" # Make sure this version matches meson.build
+version = "1.5.3" # Make sure this version matches meson.build
 description = "Python utilities interfaced with ASE for atomic crystal analysis"
 authors = [{name = "Lorenzo Monacelli"}]
 readme = "README.md"