Merge branch 'development_efrem'

GrupEstructuraElectronicaSimetria · Jan 29, 2020 · ecae660 · ecae660
2 parents c6a9be3 + 369dacd
commit ecae660
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Showing 4 changed files with 3 additions and 4 deletions.
diff --git a/examples/reference_structure.xyz b/examples/reference_structure.xyz
@@ -1,6 +1,5 @@
 5
 Methane
-Td
 H  0.5288      0.1610      0.9359
 H  0.2051      0.8240     -0.6786
 H  0.3345     -0.9314     -0.4496

diff --git a/scripts/cosym b/scripts/cosym
@@ -166,7 +166,7 @@ if args.shp_labels:
 
 reference_polyhedron = []
 if args.shp_measure == 'custom':
-    reference_polyhedron = file_io.get_molecule_from_file_ref(args.custom_ref)
+    reference_polyhedron = file_io.get_molecule_from_file_xyz(args.custom_ref)
 elif not reference_polyhedron:
     if args.shp_measure == 'all':
         try:

diff --git a/scripts/shape b/scripts/shape
@@ -104,7 +104,7 @@ if args.labels:
 
 reference_polyhedron = []
 if args.measure == 'custom':
-    reference_polyhedron = file_io.get_molecule_from_file_ref(args.custom_ref)
+    reference_polyhedron = file_io.get_molecule_from_file_xyz(args.custom_ref)
 elif not reference_polyhedron:
     if args.measure == 'all':
         try:

diff --git a/scripts/shape_map b/scripts/shape_map
@@ -46,7 +46,7 @@ if args.input_file is not None:
     symobj = Cosymlib(structures)
 
 if args.custom_ref is not None:
-    reference_polyhedron = file_io.get_molecule_from_file_ref(args.custom_ref)
+    reference_polyhedron = file_io.get_molecule_from_file_xyz(args.custom_ref)
 
 
 if not args.x: