Add parsing for CoM removal

oerc0122 · Oct 3, 2024 · 52e821c · 52e821c
1 parent 5899c35
commit 52e821c
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Showing 2 changed files with 23 additions and 3 deletions.
diff --git a/castep_outputs/parsers/castep_file_parser.py b/castep_outputs/parsers/castep_file_parser.py
@@ -725,6 +725,23 @@ def parse_castep_file(castep_file_in: TextIO,
 
             curr_run["forces"][key].append(val)
 
+        elif block := Block.from_re(line, castep_file,
+                                    "firstd_calculate: removing force on centre of mass",
+                                    r"^\s*$"):
+
+            if Filters.FORCE not in to_parse:
+                continue
+
+            if "forces" not in curr_run:
+                curr_run["forces"] = defaultdict(list)
+
+            key = "com_force_removal"
+            val = to_type([get_numbers(line)[0] for line in block if line.startswith(" dF")], float)
+
+            logger("Found %s forces", key)
+
+            curr_run["forces"][key].append(val)
+
         # Stress tensor block
         elif block := Block.from_re(line, castep_file, REs.STRESSES_BLOCK_RE, r"^\s*\*+$"):
             if Filters.STRESS not in to_parse:

diff --git a/castep_outputs/test/test_castep_parser.py b/castep_outputs/test/test_castep_parser.py
@@ -690,11 +690,14 @@ def test_get_verbose_com_remove(self):
  dFx:  -1.0633987424376136E-008 eV/A
  dFy:   4.9260774814424966E-008 eV/A
  dFz:  -9.5379737861699631E-004 eV/A
+
     """)
-        self.skipTest("Not implemented yet")
+
         test_dict = parse_castep_file(test_text)[0]
-        pprint.pprint(test_dict)
-        self.assertEqual(test_dict, {})
+
+        self.assertEqual(test_dict, {'forces': {'com_force_removal': [(-1.0633987424376136e-08,
+                                                                       4.9260774814424966e-08,
+                                                                       -0.0009537973786169963)]}})
 
     def test_get_k_pts(self):
         test_text = io.StringIO("""