Merge pull request #17 from link89/fix-2023-support

adapt to CP2K 2023.1 data format
robinzyb · Sep 7, 2023 · ba8b826 · ba8b826
2 parents 7142fae + 5bb5e78
commit ba8b826
Showing 1 changed file with 8 additions and 8 deletions.
diff --git a/cp2kdata/block_parser/coordinates.py b/cp2kdata/block_parser/coordinates.py
@@ -3,7 +3,7 @@
 
 INIT_ATOMIC_COORDINATES_RE = re.compile(
     r"""
-    \sMODULE\sQUICKSTEP:\s\sATOMIC\sCOORDINATES\sIN\sangstrom\s*\n
+    \sMODULE\sQUICKSTEP:\s+ATOMIC\sCOORDINATES\sIN\sangstrom\s*\n
     \n
     \s+Atom\s+Kind\s+Element\s+X\s+Y\s+Z\s+Z\(eff\)\s+Mass\s*\n
     (\n)?
@@ -12,15 +12,15 @@
         \s+(?P<kind>\d+)
         \s+(?P<element>\w+)
         \s+\d+
-        \s+(?P<x>[\s-]\d+\.\d+)
-        \s+(?P<y>[\s-]\d+\.\d+)
-        \s+(?P<z>[\s-]\d+\.\d+)
-        \s+[\s-]\d+\.\d+
-        \s+[\s-]\d+\.\d+
+        \s+(?P<x>[-]?\d+\.\d+)
+        \s+(?P<y>[-]?\d+\.\d+)
+        \s+(?P<z>[-]?\d+\.\d+)
+        \s+[-]?\d+\.\d+
+        \s+[-]?\d+\.\d+
         \n
     )+
     """,
-    re.VERBOSE
+    re.VERBOSE | re.IGNORECASE,
 )
 
 
@@ -34,7 +34,7 @@ def parse_init_atomic_coordinates(output_file):
         init_atomic_coordinates.append([x, y, z])
     atom_kind_list = [int(kind) for kind in match.captures("kind")]
     chemical_symbols = match.captures("element")
-    
+
     if init_atomic_coordinates:
         return np.array(init_atomic_coordinates, dtype=float), np.array(atom_kind_list, dtype=int), chemical_symbols
     else: