revisions for rc1

Author: esoteric-ephemera

pymatgen/io/validation/common.py

@@ -292,7 +292,7 @@ def from_paths(
         }
         potcar_enmax = None
         for file_name, file_cls in to_obj.items():
-            if (path := _vars.get(file_name)) and Path(path).exists():
+            if (path := _vars.get(file_name)) and Path(path).exists() and os.path.getsize(path) > 0:
                 if file_name == "poscar":
                     config["user_input"]["structure"] = Poscar.from_file(path).structure
                 elif hasattr(file_cls, "from_file"):
@@ -417,7 +417,7 @@ def valid_input_set(self) -> VaspInputSafe:
                 set_name = "MPNMRSet"
             elif self.run_type == "md":
                 set_name = None
-            else:
+            elif self.run_type in ("relax", "static"):
                 set_name = f"MP{self.run_type.capitalize()}Set"
         elif self.functional in ("pbesol", "scan", "r2scan", "hse06"):
             if self.functional == "pbesol":

pymatgen/io/validation/validation.py

@@ -20,6 +20,7 @@
 
 
 DEFAULT_CHECKS = [CheckStructureProperties, CheckPotcar, CheckCommonErrors, CheckKpointsKspacing, CheckIncar]
+REQUIRED_VASP_FILES: set[str] = {"INCAR", "KPOINTS", "POSCAR", "POTCAR", "OUTCAR", "vasprun.xml"}
 
 # TODO: check for surface/slab calculations. Especially necessary for external calcs.
 # TODO: implement check to make sure calcs are within some amount (e.g. 250 meV) of the convex hull in the MPDB
@@ -128,6 +129,8 @@ def from_vasp_input(
             vf: VaspFiles = vasp_files
         elif vasp_file_paths:
             vf = VaspFiles.from_paths(**vasp_file_paths)
+        else:
+            raise ValueError("You must specify either a VaspFiles object or a dict of paths.")
 
         config: dict[str, list[str]] = {
             "reasons": [],
@@ -167,7 +170,9 @@ def from_directory(cls, dir_name: str | Path, **kwargs) -> Self:
         """
         dir_name = Path(dir_name)
         vasp_file_paths = {}
-        for file_name in ("INCAR", "KPOINTS", "POSCAR", "POTCAR", "OUTCAR", "vasprun.xml"):
+        for file_name in REQUIRED_VASP_FILES:
             if (file_path := Path(zpath(str(dir_name / file_name)))).exists():
                 vasp_file_paths[file_name.lower().split(".")[0]] = file_path
+        if not vasp_file_paths:
+            raise ValueError("No valid VASP files were found.")
         return cls.from_vasp_input(vasp_file_paths=vasp_file_paths, **kwargs)