try fix Lobsterin.from_file on 3.12

materialsproject · Apr 27, 2024 · 0990f1f · 0990f1f
1 parent 56c2e95
commit 0990f1f
Showing 1 changed file with 22 additions and 23 deletions.
diff --git a/pymatgen/io/lobster/inputs.py b/pymatgen/io/lobster/inputs.py
@@ -566,31 +566,30 @@ def from_file(cls, lobsterin: str) -> Self:
         lobsterin_dict: dict[str, Any] = {}
 
         for datum in data:
-            # Remove all comments
-            if not datum.startswith(("!", "#", "//")):
-                pattern = r"\b[^!#//]+"  # exclude comments after commands
-                if matched_pattern := re.findall(pattern, datum):
-                    raw_datum = matched_pattern[0].replace("\t", " ")  # handle tab in between and end of command
-                    key_word = raw_datum.strip().split(" ")  # extract keyword
-                    key = key_word[0].lower()
-                    if len(key_word) > 1:
-                        # check which type of keyword this is, handle accordingly
-                        if key not in [datum2.lower() for datum2 in Lobsterin.LISTKEYWORDS]:
-                            if key not in [datum2.lower() for datum2 in Lobsterin.FLOAT_KEYWORDS]:
-                                if key not in lobsterin_dict:
-                                    lobsterin_dict[key] = " ".join(key_word[1:])
-                                else:
-                                    raise ValueError(f"Same keyword {key} twice!")
-                            elif key not in lobsterin_dict:
-                                lobsterin_dict[key] = float(key_word[1])
-                            else:
+            if datum.startswith(("!", "#", "//")):
+                continue  # ignore comments
+            pattern = r"\b[^!#//]+"  # exclude comments after commands
+            if matched_pattern := re.findall(pattern, datum):
+                raw_datum = matched_pattern[0].replace("\t", " ")  # handle tab in between and end of command
+                key_word = raw_datum.strip().split(" ")  # extract keyword
+                key = key_word[0].lower()
+                if len(key_word) > 1:
+                    # check which type of keyword this is, handle accordingly
+                    if key not in [datum2.lower() for datum2 in Lobsterin.LISTKEYWORDS]:
+                        if key not in [datum2.lower() for datum2 in Lobsterin.FLOAT_KEYWORDS]:
+                            if key in lobsterin_dict:
                                 raise ValueError(f"Same keyword {key} twice!")
-                        elif key not in lobsterin_dict:
-                            lobsterin_dict[key] = [" ".join(key_word[1:])]
+                            lobsterin_dict[key] = " ".join(key_word[1:])
+                        elif key in lobsterin_dict:
+                            raise ValueError(f"Same keyword {key} twice!")
                         else:
-                            lobsterin_dict[key].append(" ".join(key_word[1:]))
-                    elif len(key_word) > 0:
-                        lobsterin_dict[key] = True
+                            lobsterin_dict[key] = float("nan" if key_word[1].strip() == "None" else key_word[1])
+                    elif key not in lobsterin_dict:
+                        lobsterin_dict[key] = [" ".join(key_word[1:])]
+                    else:
+                        lobsterin_dict[key].append(" ".join(key_word[1:]))
+                elif len(key_word) > 0:
+                    lobsterin_dict[key] = True
 
         return cls(lobsterin_dict)