Improve appearance of get_primitive output, add --precision param

mctools/generic/get_primitive.py

@@ -58,6 +58,14 @@ def main():
         action="store_true",
         help="Print output to screen even when writing to file.",
     )
+    parser.add_argument(
+        "-p",
+        "--precision",
+        type=int,
+        help=("Number of decimal places for float display. "
+              "(Output files are not affected)"),
+        default=6,
+    )
     args = parser.parse_args()
 
     get_primitive(**snake_case_args(vars(args)))
@@ -74,38 +82,50 @@ def get_primitive(input_file='POSCAR',
                   output_format=None,
                   threshold=1e-5,
                   angle_tolerance=-1.,
-                  verbose=False):
+                  verbose=False,
+                  precision=6):
 
     if output_file is None:
         verbose = True
 
     if verbose:
+
         def vprint(*args):
             for arg in args:
-                print(arg,)
+                print(arg, end="")
             print("")
+
     else:
+
         def vprint(*args):
             pass
 
+    float_format_str = f"{{:{precision+4}.{precision}f}}"
+
+    def format_float(x: float) -> str:
+        return float_format_str.format(x)
+
     atoms = ase.io.read(input_file, format=input_format)
-    atoms_spglib = (atoms.cell.array, atoms.get_scaled_positions(), atoms.numbers)
+    atoms_spglib = (
+        atoms.cell.array,
+        atoms.get_scaled_positions(),
+        atoms.numbers,
+    )
 
-    vprint(
-        "# Space group: ",
-        str(
-            spglib.get_spacegroup(
-                atoms_spglib, symprec=threshold, angle_tolerance=angle_tolerance)),
-        '\n')
+    spacegroup = spglib.get_spacegroup(
+        atoms_spglib, symprec=threshold, angle_tolerance=angle_tolerance)
+    vprint(f"Space group: {spacegroup}")
 
     cell, positions, atomic_numbers = spglib.find_primitive(
         atoms_spglib, symprec=threshold, angle_tolerance=angle_tolerance)
 
     vprint("Primitive cell vectors:")
-    vprint(cell, '\n')
+    for row in cell:
+        vprint(' '.join(map(format_float, row)))
+
     vprint("Atomic positions and proton numbers:")
     for position, number in zip(positions, atomic_numbers):
-        vprint(position, '\t', number)
+        vprint(' '.join(map(format_float, position)), '\t', number)
 
     if output_file is None:
         pass