Add deltascf parsing

castep_outputs/castep_file_parser.py

@@ -1146,6 +1146,18 @@ def parse_castep_file(castep_file_in: TextIO, *,
 
             curr_run["elastic"].update(_process_elastic_properties(block))
 
+        # DeltaSCF
+
+        elif block := get_block(line, castep_file,
+                                "Calculating MODOS weights", r"^\s*$"):
+
+            if "scf" not in to_parse:
+                continue
+
+            logger("Found delta SCF data")
+
+            curr_run["delta_scf"] = _process_delta_scf(block)
+
         # --- Extra blocks for testing
 
         # Hugoniot data
@@ -2283,3 +2295,34 @@ def _process_elastic_properties(block: TextIO) -> Dict[str, Union[float, ThreeVe
                                            )
 
     return accum
+
+
+def _process_delta_scf(block: TextIO) -> Dict[str, Union[str, List[Dict[str, Any]]]]:
+    """Process MODOS delta SCF block"""
+    accum: Dict[str, Union[str, List[Dict[str, Any]]]] = {"states": []}
+    assert isinstance(accum["states"], list)
+
+    for line in block:
+        if line.startswith("Taking band from"):
+            accum["file"] = line.split()[-1]
+        elif "MODOS state" in line:
+            accum["states"].append({})
+        elif "nr." in line:
+            accum["states"][-1]["band"] = int(get_numbers(line)[0])
+        elif "spin" in line:
+            accum["states"][-1]["spin"] = int(get_numbers(line)[0])
+        elif "Population of state" in line:
+            numbers = get_numbers(line)
+            band, spin, pop = int(numbers[0]), int(numbers[1]), float(numbers[2])
+
+            for state in accum["states"]:
+                if state["band"] == band and state["spin"] == spin:
+                    state["pop"] = pop
+
+        elif "Writing file" in line:
+            band, spin = map(int, get_numbers(line)[-2:])
+            for state in accum["states"]:
+                if state["band"] == band and state["spin"] == spin:
+                    state["file"] = line.split()[-1]
+
+    return accum

castep_outputs/test/test_castep_parser.py

@@ -899,7 +899,8 @@ def test_get_target_stress(self):
 
     def test_delta_scf(self):
         test_text = io.StringIO("""
-+-------------------INPUT PARAMETERS-------------------+
+               Calculating MODOS weights
+ +-------------------INPUT PARAMETERS-------------------+
 Taking band from model   N2-base.check
   MODOS state               1
   MODOS band  nr.           5
@@ -909,12 +910,22 @@ def test_delta_scf(self):
   MODOS band has spin       1
 |DeltaSCF| Population of state:     5     1   1.000000
 |DeltaSCF| Population of state:     6     1   0.000000
+ Writing file   N2-modos.modos_state_5_1
+ Writing file   N2-modos.modos_state_6_1
 
     """)
-        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, {'delta_scf': {'file': 'N2-base.check',
+                                                   'states': [{'band': 5,
+                                                               'file': 'N2-modos.modos_state_5_1',
+                                                               'pop': 1.0,
+                                                               'spin': 1},
+                                                              {'band': 6,
+                                                               'file': 'N2-modos.modos_state_6_1',
+                                                               'pop': 0.0,
+                                                               'spin': 1}]}})
 
     def test_get_scf(self):
         test_text = io.StringIO("""