Merge pull request #116 from benrich37/ionic_gaussian_potential_forces

Changing to elec-n-bands from `IntTag` to `TagContainer` with new 'mu…

Author: benrich37

src/pymatgen/io/jdftx/jdftxinfile_master_format.py

@@ -497,7 +497,13 @@
                 "smearingWidth": FloatTag(write_tagname=False, optional=False),
             },
         ),
-        "elec-n-bands": IntTag(),
+        # "elec-n-bands": IntTag(),
+        "elec-n-bands": TagContainer(
+            subtags={
+                "n": IntTag(write_tagname=False, optional=False, lb=0, lb_incl=False),
+                "multiplier": FloatTag(write_tagname=True, optional=True, lb=1.0, lb_incl=True),
+            }
+        ),
         "spintype": StrTag(options=["no-spin", "spin-orbit", "vector-spin", "z-spin"]),
         "initial-magnetic-moments": InitMagMomTag(),
         "elec-initial-magnetization": TagContainer(

src/pymatgen/io/jdftx/outputs.py

@@ -907,7 +907,7 @@ def _find_jdftx_out_file(calc_dir: Path) -> Path:
     """
     out_files = _find_jdftx_dump_file(calc_dir, "out")
     if len(out_files) > 1:
-        raise FileNotFoundError("Multiple JDFTx out files found in directory.")
+        raise FileNotFoundError(f"Multiple JDFTx out files found in directory {calc_dir}.")
     return out_files[0]
 
 
@@ -924,7 +924,7 @@ def _find_jdftx_dump_file(calc_dir: Path, dump_fname: str) -> list[Path]:
     dump_files = list(calc_dir.glob(f"*.{dump_fname}")) + list(calc_dir.glob(f"{dump_fname}"))
     dump_files = [f for f in dump_files if f.is_file()]
     if len(dump_files) == 0:
-        raise FileNotFoundError(f"No JDFTx {dump_fname} file found in directory.")
+        raise FileNotFoundError(f"No JDFTx {dump_fname} file found in directory {calc_dir}.")
     return dump_files