Fix command line argument parsing in input.py and

slab.py
wladerer · Nov 29, 2023 · e13b228 · e13b228
1 parent 170b98d
commit e13b228
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Showing 3 changed files with 7 additions and 5 deletions.
diff --git a/vsh/scripts/__init__.py b/vsh/scripts/__init__.py
@@ -135,7 +135,7 @@ def input(subparsers):
         help="Directory to write VASP inputs to",
     )
     subp_inputs.add_argument(
-        "--potcar", type=bool, default=False, help="Write POTCAR file"
+        "--potcar", action='store_true', help="Write POTCAR file"
     )
     subp_inputs.add_argument(
         "-k",

diff --git a/vsh/scripts/input.py b/vsh/scripts/input.py
@@ -20,11 +20,11 @@ def get_atoms(args):
 def write_potcar(args):
     '''Writes a POTCAR file'''
 
-    atoms = args.atoms
+    structure = args.input
     #get symbols
-    symbols = atoms.get_chemical_symbols()
+    symbols = structure.get_chemical_symbols()
 
-    potcar = Potcar(symbols, functional='PBE')
+    potcar = Potcar(symbols, functional='PBE_54')
 
     if not args.output:
         print(potcar)

diff --git a/vsh/scripts/slab.py b/vsh/scripts/slab.py
@@ -56,8 +56,10 @@ def freeze_slab(structure: Structure, min_z: float) -> Structure:
 
 def run(args):
 
-    args.vacuum = 3 if args.in_unit_planes else args.vacuum
+    if args.vacuum != 0:
+        args.vacuum = 3 if args.in_unit_planes else args.vacuum
 
+
     structure = structure_from_file(args.structure)
     slabs = slab_from_structure(
         structure=structure,