Add support for 2D band structure calculation

vsh/scripts/__init__.py

@@ -158,6 +158,12 @@ def input(subparsers):
         default=None,
         help="KPOINTS file for band structure calculation",
     )
+    subp_inputs.add_argument(
+        "--kplane",
+        type=int,
+        default=None,
+        help="KPOINTS file for 2D band structure calculation",
+    )
     subp_inputs.add_argument(
         "--symprec",
         type=float,

vsh/scripts/input.py

@@ -1,5 +1,7 @@
 #!/usr/bin/env python3
 
+from jinja2 import Template
+
 import os
 import json
 
@@ -10,6 +12,23 @@
 from pymatgen.io.vasp.inputs import Potcar, Kpoints, Poscar, Incar
 from pymatgen.symmetry.bandstructure import HighSymmKpath
 
+two_d_kpath_template = """
+Two dimensional Kpath 
+   {{kpath}}
+Line-Mode
+Reciprocal
+   0.5000000000   0.0000000000   0.0000000000     M
+   0.3333333333   0.3333333333   0.0000000000     K
+
+   0.3333333333   0.3333333333   0.0000000000     K
+   0.0000000000   0.0000000000   0.0000000000     GAMMA
+
+   0.0000000000   0.0000000000   0.0000000000     GAMMA
+   0.5000000000   0.0000000000   0.0000000000     M
+
+"""
+
+
 def get_atoms(args):
     '''Creates ASE atoms object from a file'''
 
@@ -63,6 +82,21 @@ def write_kpath(args) -> Kpoints:
 
     return kpoints
 
+def write_kplane(args) -> str:
+    '''Creates a 2D kpath from a jinja 2 template'''
+
+    template = Template(two_d_kpath_template)
+    kplane = template.render(kpath=args.kplane)
+
+    if not args.output:
+        print(kplane)
+    else:
+        with open(args.output, "w") as f:
+            f.write(kplane)
+
+    return kplane
+
+
 def sort_poscar(args) -> Poscar:
     structure = Structure.from_file(args.input)
     poscar = Poscar(structure, sort_structure=True)
@@ -129,6 +163,7 @@ def run(args):
         "potcar": write_potcar,
         "kpoints": write_kpoints,
         "kpath": write_kpath,
+        "kplane": write_kplane,
         "sort": sort_poscar,
         "mp_poscar": mp_poscar,
         "incar": write_incar,