Add pymatgen.io.pwmat module

pymatgen/core/structure.py

@@ -60,7 +60,7 @@
 
     from pymatgen.util.typing import CompositionLike, SpeciesLike
 
-FileFormats = Literal["cif", "poscar", "cssr", "json", "yaml", "yml", "xsf", "mcsqs", "res", ""]
+FileFormats = Literal["cif", "poscar", "cssr", "json", "yaml", "yml", "xsf", "mcsqs", "res", "pwmat", ""]
 
 
 class Neighbor(Site):
@@ -2665,7 +2665,7 @@ def to(self, filename: str | Path = "", fmt: FileFormats = "", **kwargs) -> str:
             fmt (str): Format to output to. Defaults to JSON unless filename
                 is provided. If fmt is specifies, it overrides whatever the
                 filename is. Options include "cif", "poscar", "cssr", "json",
-                "xsf", "mcsqs", "prismatic", "yaml", "yml", "fleur-inpgen".
+                "xsf", "mcsqs", "prismatic", "yaml", "yml", "fleur-inpgen", "pwmat".
                 Non-case sensitive.
             **kwargs: Kwargs passthru to relevant methods. E.g., This allows
                 the passing of parameters like symprec to the
@@ -2746,6 +2746,10 @@ def to(self, filename: str | Path = "", fmt: FileFormats = "", **kwargs) -> str:
                 with zopen(filename, "wt", encoding="utf8") as file:
                     file.write(res_str)
             return res_str
+        elif fmt == "pwmat" or fnmatch(filename.lower(), "*.pwmat") or fnmatch(filename.lower(), "*.config"):
+            from pymatgen.io.pwmat import AtomConfig
+
+            writer = AtomConfig(self, **kwargs)
         else:
             if fmt == "":
                 raise ValueError(f"Format not specified and could not infer from {filename=}")
@@ -2826,6 +2830,10 @@ def from_str(  # type: ignore[override]
             from pymatgen.io.res import ResIO
 
             struct = ResIO.structure_from_str(input_string, **kwargs)
+        elif fmt == "pwmat":
+            from pymatgen.io.pwmat import AtomConfig
+
+            struct = AtomConfig.from_str(input_string, **kwargs).structure
         else:
             raise ValueError(f"Invalid {fmt=}, valid options are {get_args(FileFormats)}")
 
@@ -2904,8 +2912,12 @@ def from_file(  # type: ignore[override]
             from pymatgen.io.res import ResIO
 
             struct = ResIO.structure_from_file(filename, **kwargs)
+        elif fnmatch(fname.lower(), "*.config*") or fnmatch(fname.lower(), "*.pwmat*"):
+            from pymatgen.io.pwmat import AtomConfig
+
+            struct = AtomConfig.from_file(filename, **kwargs).structure
         else:
-            raise ValueError("Unrecognized file extension!")
+            raise ValueError(f"Unrecognized extension in {filename=}")
         if sort:
             struct = struct.get_sorted_structure()
         if merge_tol:

pymatgen/io/pwmat/__init__.py

@@ -0,0 +1,5 @@
+"""This package implements modules for input and output to and from PWmat."""
+from __future__ import annotations
+
+from .inputs import AtomConfig
+from .outputs import DosSpin, Movement, OutFermi, Report