cli: use facilities from cp2k-input-tools 0.5+ to get coords

Author: dev-zero

aiida_cp2k/cli/data/structure.py

@@ -2,7 +2,6 @@
 """Command line utilities to create and inspect `StructureData` nodes from CP2K input files."""
 
 import re
-from fractions import Fraction
 
 import click
 import numpy as np
@@ -49,8 +48,9 @@ def cmd_import(filename, dry_run):
 
     parser = CP2KInputParser()
     tree = parser.parse(filename)
+    force_eval_no = -1
 
-    for force_eval in tree['+force_eval']:
+    for force_eval_no, force_eval in enumerate(tree['+force_eval']):
         try:
             cell = force_eval['+subsys']['+cell']
             kinds = force_eval['+subsys']['+kind']
@@ -97,15 +97,9 @@ def cmd_import(filename, dry_run):
     if coord.get('units', 'angstrom').lower() != 'angstrom':
         echo.echo_critical('unit conversion for coordinates is not (yet) supported')
 
-    for coordline in coord['*']:
-        # coordinates are a series of strings according to the CP2K schema
-        fields = coordline.split()
-
-        name = fields[0]
-        # positions can be fractions AND they may be scaled
-        position = tmat @ np.array([float(Fraction(f)) for f in fields[1:4]])
-
-        structure.append_site(Site(kind_name=name, position=position))
+    for name, position, _ in parser.coords(force_eval_no):
+        # positions can be scaled, apply transformation matrix
+        structure.append_site(Site(kind_name=name, position=tmat @ np.array(position)))
 
     formula = structure.get_formula()