VaspInputSet couldn't write cif structures (#2721)

* cleanup fix for 'AttributeError: 'PosixPath' object has no attribute 'lower' * add missing arguments to doc strings Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
materialsproject · Nov 8, 2022 · d17a0f4 · d17a0f4
1 parent c7fe7f5
commit d17a0f4
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Showing 2 changed files with 10 additions and 5 deletions.
diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py
@@ -1908,7 +1908,8 @@ def from_symbol_and_functional(symbol: str, functional: str = None):
                 psingle = PotcarSingle.from_file(p)
                 return psingle
         raise OSError(
-            f"You do not have the right POTCAR with functional {functional} and label {symbol} in your VASP_PSP_DIR"
+            f"You do not have the right POTCAR with functional {functional} and label {symbol} "
+            f"in your VASP_PSP_DIR. Paths tried: {paths_to_try}"
         )
 
     @property

diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
@@ -189,11 +189,11 @@ def write_input(
             vinput = self.get_vasp_input()
             vinput.write_input(output_dir, make_dir_if_not_present=make_dir_if_not_present)
 
-        cifname = ""
+        cif_name = ""
         if include_cif:
             s = vinput["POSCAR"].structure
-            cifname = Path(output_dir) / (re.sub(r"\s", "", s.formula) + ".cif")
-            s.to(filename=cifname)
+            cif_name = f"{output_dir}/{s.formula.replace(' ', '')}.cif"
+            s.to(filename=cif_name)
 
         if zip_output:
             filename = type(self).__name__ + ".zip"
@@ -204,7 +204,7 @@ def write_input(
                     "KPOINTS",
                     "POTCAR",
                     "POTCAR.spec",
-                    cifname,
+                    cif_name,
                 ]:
                     try:
                         zip.write(os.path.join(output_dir, file), arcname=file)
@@ -734,6 +734,7 @@ def write_input(
                 not have a license to specific Potcar files. Given a "POTCAR.spec",
                 the specific POTCAR file can be re-generated using pymatgen with the
                 "generate_potcar" function in the pymatgen CLI.
+            zip_output (bool): Whether to zip each VASP input file written to the output directory.
         """
         super().write_input(
             output_dir=output_dir,
@@ -755,6 +756,7 @@ def calculate_ng(self, max_prime_factor: int = 7, must_inc_2: bool = True) -> tu
             max_prime_factor (int): the valid prime factors of the grid size in each direction
                 VASP has many different setting for this to handle many compiling options.
                 For typical MPI options all prime factors up to 7 are allowed
+            must_inc_2 (bool): Whether 2 must be a prime factor of the result. Defaults to True.
         """
         # TODO throw error for Ultrasoft potentials
 
@@ -3225,8 +3227,10 @@ def incar(self):
     def override_from_prev_calc(self, prev_calc_dir=".", **kwargs):
         """
         Update the input set to include settings from a previous calculation.
+
         Args:
             prev_calc_dir (str): The path to the previous calculation directory.
+
         Returns:
             The input set with the settings (structure, k-points, incar, etc)
             updated using the previous VASP run.