Merge branch 'development_efrem'

GrupEstructuraElectronicaSimetria · Jan 29, 2020 · c6a9be3 · c6a9be3
2 parents ce066ac + 2bb8722
commit c6a9be3
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Showing 3 changed files with 12 additions and 8 deletions.
diff --git a/cosymlib/__init__.py b/cosymlib/__init__.py
@@ -1,4 +1,4 @@
-__version__ = '0.7.2'
+__version__ = '0.7.3'
 
 from cosymlib.cosym_api import Cosymlib
 from cosymlib.utils import get_shape_map
diff --git a/cosymlib/file_io/__init__.py b/cosymlib/file_io/__init__.py
@@ -336,8 +336,12 @@ def get_molecule_from_file_ref(file_name):
                 pass
             else:
                 try:
-                    float(line.split()[0])
-                    input_molecule.append(line.split())
+                    if len(line.split()) > 3:
+                        float(line.split()[1])
+                        input_molecule.append(line.split()[1:])
+                    else:
+                        float(line.split()[0])
+                        input_molecule.append(line.split())
                 except (ValueError, IndexError):
                     if input_molecule:
                         structures.append(Geometry(positions=input_molecule,

diff --git a/examples/reference_structure.xyz b/examples/reference_structure.xyz
@@ -1,8 +1,8 @@
 5
 Methane
 Td
-  0.5288      0.1610      0.9359
-  0.2051      0.8240     -0.6786
-  0.3345     -0.9314     -0.4496
- -1.0685     -0.0537      0.1921
-  0.0000      0.0000      0.0000
+H  0.5288      0.1610      0.9359
+H  0.2051      0.8240     -0.6786
+H  0.3345     -0.9314     -0.4496
+H -1.0685     -0.0537      0.1921
+C  0.0000      0.0000      0.0000