Adapt to the latest version of PWmat output file

pymatgen/io/pwmat/inputs.py

@@ -47,18 +47,19 @@ class ListLocator(MSONable):
     """Find the element indices (starts from 0) of a certain paragraph of text from the list."""
 
     @staticmethod
-    def locate_all_lines(strs_lst: list[str], content: str) -> list[int]:
+    def locate_all_lines(strs_lst: list[str], content: str, exclusion: str | None = None) -> list[int]:
         """Locate the elements in list where a certain paragraph of text is located (return all indices)
 
         Args:
             strs_lst (list[str]): List of strings.
             content (str): Certain paragraph of text that needs to be located.
+            exclusion (str): Certain paragraph of text that is excluded.
         """
         str_idxs: list[int] = []  # starts from 0 to be compatible with list
         str_no: int = -1
         for tmp_str in strs_lst:
             str_no += 1
-            if content.upper() in tmp_str.upper():
+            if (content.upper() in tmp_str.upper()) and (not exclusion or exclusion.upper() not in tmp_str.upper()):
                 str_idxs.append(str_no)
         return str_idxs
 
@@ -277,13 +278,13 @@ def get_e_tot(self) -> np.ndarray:
         """
         # strs_lst:
         #   [' 216 atoms', 'Iteration (fs) =    0.3000000000E+01',
-        #    ' Etot', 'Ep', 'Ek (eV) =   -0.2831881714E+05  -0.2836665392E+05   0.4783678177E+02',
+        #    ' Etot', 'Ep', 'Ek =   -0.2831881714E+05  -0.2836665392E+05   0.4783678177E+02',
         #    ' SCF =     7']
         strs_lst = self.strs_lst[0].split(",")
-        aim_index = ListLocator.locate_all_lines(strs_lst=strs_lst, content="EK (EV) =")[0]
+        aim_index = ListLocator.locate_all_lines(strs_lst=strs_lst, content="EK")[0]
         # strs_lst[aim_index].split() :
         #   ['Ek', '(eV)', '=', '-0.2831881714E+05', '-0.2836665392E+05', '0.4783678177E+02']
-        return np.array([float(strs_lst[aim_index].split()[3].strip())])
+        return np.array([float(strs_lst[aim_index].split("=")[1].split()[0].strip())])
 
     def get_atom_energies(self) -> np.ndarray | None:
         """Return the energies of individual atoms in material system.
@@ -315,8 +316,7 @@ def get_atom_forces(self) -> np.ndarray:
         """
         forces = []
         aim_content = "Force".upper()
-        aim_idx = ListLocator.locate_all_lines(strs_lst=self.strs_lst, content=aim_content)[0]
-
+        aim_idx = ListLocator.locate_all_lines(strs_lst=self.strs_lst, content=aim_content, exclusion="average")[0]
         for line in self.strs_lst[aim_idx + 1 : aim_idx + self.num_atoms + 1]:
             # ['14', '0.089910342901203', '0.077164252174742', '0.254144099204679']
             forces.append([float(val) for val in line.split()[1:4]])