ENH: add support for custom slab name input in main function

Author: xiaochendu

scripts/create_surface_formation_entries.py

@@ -37,6 +37,7 @@
     "Pt": "PAW_PBE Pt 04Feb2005",
     "Mn": "PAW_PBE Mn_pv 02Aug2007",
     "H": "PAW_PBE H 15Jun2001",
+    "P": "PAW_PBE P 17Jan2003",  # temporary, need to check
 }
 
 DFT_U_VALUES = {
@@ -46,6 +47,7 @@
     "O": 0.0,
     "Ir": 0.0,
     "H": 0.0,
+    "P": 0.0,
 }
 
 DEFAULT_OH_ZPE_TS_CORRECTION = 0.23  # eV, from Rong and Kolpak, J. Phys. Chem. Lett., 2015
@@ -145,6 +147,11 @@ def parse_args() -> argparse.Namespace:
         action="store_true",
         help="Input job ID as the slab name",
     )
+    parser.add_argument(
+        "--input_custom_name",
+        action="store_true",
+        help="Input custom name as the slab name",
+    )
     parser.add_argument(
         "--device",
         choices=["cpu", "cuda"],
@@ -231,6 +238,7 @@ def main(
     aq_compat: bool = False,
     input_slab_name: bool = False,
     input_job_id: bool = False,
+    input_custom_name: bool = False,
     neighbor_cutoff: float = 5.0,
     device: str = "cuda",
     relax: bool = False,
@@ -256,6 +264,7 @@ def main(
         input_slab_name (bool, optional): Input stoichiometry of the slab as the slab name. Defaults
             to False.
         input_job_id (bool, optional): Input job ID as the slab name. Defaults to False.
+        input_custom_name (bool, optional): Input custom name as the slab name. Defaults to False.
         neighbor_cutoff (float, optional): cutoff for neighbor calculations. Defaults to 5.0.
         device (str, optional): device to use for calculations. Defaults to "cuda".
         relax (bool, optional): perform relaxation for the steps. Defaults to False.
@@ -381,6 +390,12 @@ def main(
                 if hasattr(slab_batch, "props")
                 else slab_batch.info.get("job_id", None)
             )
+        elif input_custom_name:
+            slab_name = (
+                slab_batch.info.get("custom_name", None)
+                if hasattr(slab_batch, "info") and slab_batch.info is not None
+                else slab_batch.props.get("custom_name", None)
+            )
         else:
             slab_name = None
         raw_entry = create_computed_entry(slab_batch, raw_energy, slab_name=slab_name)
@@ -438,6 +453,7 @@ def main(
         args.aq_compat,
         args.input_slab_name,
         args.input_job_id,
+        args.input_custom_name,
         args.neighbor_cutoff,
         args.device,
         args.relax,