Fix file existence check in ChargemolAnalysis to verify directory instead. (#4226)

* Fix file existence check in ChargemolAnalysis to verify directory instead of file.

atomic_densities dir for chargemold is a dir not a file.

* pre-commit auto-fixes

---------

Co-authored-by: Shyue Ping Ong <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Matthew Horton <[email protected]>
Co-authored-by: Andrew S. Rosen <[email protected]>

Author: 5 people

src/pymatgen/command_line/chargemol_caller.py

@@ -387,7 +387,7 @@ def _write_jobscript_for_chargemol(
                 "The DDEC6_ATOMIC_DENSITIES_DIR environment variable must be set or the atomic_densities_path must"
                 " be specified"
             )
-        if not os.path.isfile(atomic_densities_path):
+        if not os.path.isdir(atomic_densities_path):
             raise FileNotFoundError(f"{atomic_densities_path=} does not exist")
 
         # This is to fix a Chargemol filepath nuance