add command line option

pierre-24 · Mar 14, 2024 · c525f45 · c525f45
1 parent 54219fa
commit c525f45
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Showing 4 changed files with 6 additions and 1 deletion.
diff --git a/phonopy_vibspec/scripts/__init__.py b/phonopy_vibspec/scripts/__init__.py
@@ -17,6 +17,8 @@ def add_common_args(parser: argparse.ArgumentParser):
 
     parser.add_argument('-m', '--modes', type=list_of_modes, help='List of modes (1-based)', default='')
 
+    parser.add_argument('-O', '--only', type=str, help='only consider certain atoms', default='')
+
 
 def interval(s_interval: str) -> Tuple[float, float]:
     """get interval

diff --git a/phonopy_vibspec/scripts/prepare_raman.py b/phonopy_vibspec/scripts/prepare_raman.py
@@ -23,6 +23,7 @@ def main():
     phonons = PhononsAnalyzer.from_phonopy(
         phonopy_yaml=args.phonopy,
         force_constants_filename=args.fc,
+        only=args.only if args.only != '' else None
     )
 
     raman_spectrum = phonons.prepare_raman(

diff --git a/phonopy_vibspec/scripts/spectrum_ir.py b/phonopy_vibspec/scripts/spectrum_ir.py
@@ -21,7 +21,8 @@ def main():
     phonons = PhononsAnalyzer.from_phonopy(
         phonopy_yaml=args.phonopy,
         force_constants_filename=args.fc,
-        born_filename=args.born
+        born_filename=args.born,
+        only=args.only if args.only != '' else None
     )
 
     ir_spectrum = phonons.infrared_spectrum(modes=args.modes if len(args.modes) > 0 else None)

diff --git a/phonopy_vibspec/scripts/vesta_modes.py b/phonopy_vibspec/scripts/vesta_modes.py
@@ -47,6 +47,7 @@ def main():
     phonons = PhononsAnalyzer.from_phonopy(
         phonopy_yaml=args.phonopy,
         force_constants_filename=args.fc,
+        only=args.only if args.only != '' else None
     )
 
     phonons.make_vesta_for_modes(