gzipped test files and added pending tests

Author: naik-aakash

src/pymatgen/io/lobster/outputs.py

@@ -57,7 +57,7 @@
 
 
 class Cohpcar:
-    """Read COHPCAR/COOPCAR/COBICAR files generated by LOBSTER.
+    """Read COXXCAR.lobster/COXXCAR.LCFO.lobster files generated by LOBSTER.
 
     Attributes:
         cohp_data (dict[str, Dict[str, Any]]): The COHP data of the form:
@@ -849,7 +849,7 @@ def is_spin_polarized(self) -> bool:
 
 
 class Charge(MSONable):
-    """Read CHARGE files generated by LOBSTER.
+    """Read CHARGE.lobster/ CHARGE.LCFO.lobster files generated by LOBSTER.
 
     Attributes:
         atomlist (list[str]): List of atoms in CHARGE.lobster.
@@ -988,11 +988,16 @@ class Lobsterout(MSONable):
         "info_lines",
         "has_doscar",
         "has_doscar_lso",
+        "has_doscar_lcfo",
         "has_cohpcar",
+        "has_cohpcar_lcfo",
         "has_coopcar",
+        "has_coopcar_lcfo",
         "has_cobicar",
+        "has_cobicar_lcfo",
         "has_charge",
         "has_madelung",
+        "has_mofecar",
         "has_projection",
         "has_bandoverlaps",
         "has_fatbands",
@@ -1060,7 +1065,11 @@ def __init__(self, filename: PathLike | None, **kwargs) -> None:
             self.has_doscar_lso = (
                 "writing DOSCAR.LSO.lobster..." in lines and "SKIPPING writing DOSCAR.LSO.lobster..." not in lines
             )
-            if "5.1" not in self.lobster_version:
+            try:
+                version_number = float(".".join(self.lobster_version.strip("v").split(".")[:2]))
+            except ValueError:
+                version_number = 0.0
+            if version_number < 5.1:
                 self.has_cohpcar = (
                     "writing COOPCAR.lobster and ICOOPLIST.lobster..." in lines
                     and "SKIPPING writing COOPCAR.lobster and ICOOPLIST.lobster..." not in lines
@@ -1084,6 +1093,10 @@ def __init__(self, filename: PathLike | None, **kwargs) -> None:
                     "writing COBICAR.lobster..." in lines and "SKIPPING writing COBICAR.lobster..." not in lines
                 )
 
+            self.has_cobicar_lcfo = "writing COBICAR.LCFO.lobster..." in lines
+            self.has_cohpcar_lcfo = "writing COHPCAR.LCFO.lobster..." in lines
+            self.has_coopcar_lcfo = "writing COOPCAR.LCFO.lobster..." in lines
+            self.has_doscar_lcfo = "writing DOSCAR.LCFO.lobster..." in lines
             self.has_polarization = "writing polarization to POLARIZATION.lobster..." in lines
             self.has_charge = "SKIPPING writing CHARGE.lobster..." not in lines
             self.has_projection = "saving projection to projectionData.lobster..." in lines
@@ -1097,6 +1110,7 @@ def __init__(self, filename: PathLike | None, **kwargs) -> None:
                 "writing SitePotentials.lobster and MadelungEnergies.lobster..." in lines
                 and "skipping writing SitePotentials.lobster and MadelungEnergies.lobster..." not in lines
             )
+            self.has_mofecar = "Writing MOFECAR.lobster and IMOFELIST.lobster..." in lines
         else:
             raise ValueError("must provide either filename or kwargs to initialize Lobsterout")
 
@@ -1119,11 +1133,16 @@ def get_doc(self) -> dict[str, Any]:
             "info_lines": self.info_lines,
             "has_doscar": self.has_doscar,
             "has_doscar_lso": self.has_doscar_lso,
+            "has_doscar_lcfo": self.has_doscar_lcfo,
             "has_cohpcar": self.has_cohpcar,
+            "has_cohpcar_lcfo": self.has_cohpcar_lcfo,
             "has_coopcar": self.has_coopcar,
+            "has_coopcar_lcfo": self.has_coopcar_lcfo,
             "has_cobicar": self.has_cobicar,
+            "has_cobicar_lcfo": self.has_cobicar_lcfo,
             "has_charge": self.has_charge,
             "has_madelung": self.has_madelung,
+            "has_mofecar": self.has_mofecar,
             "has_projection": self.has_projection,
             "has_bandoverlaps": self.has_bandoverlaps,
             "has_fatbands": self.has_fatbands,
@@ -1685,7 +1704,7 @@ def bandoverlapsdict(self) -> dict:
 
 
 class Grosspop(MSONable):
-    """Read GROSSPOP.lobster files.
+    """Read GROSSPOP.lobster/ GROSSPOP.LCFO.lobster files.
 
     Attributes:
         list_dict_grosspop (list[dict[str, str| dict[str, str]]]): List of dictionaries
@@ -2362,7 +2381,7 @@ def __init__(
         self.rel_loewdin_pol_vector = {} if rel_loewdin_pol_vector is None else rel_loewdin_pol_vector
 
         if not self.rel_loewdin_pol_vector and not self.rel_mulliken_pol_vector:
-            with zopen(filename, mode="r", encoding="utf-8") as file:
+            with zopen(filename, mode="rt", encoding="utf-8") as file:
                 lines = file.read().split("\n")
             if len(lines) == 0:
                 raise RuntimeError("Polarization file contains no data.")