cleaning leftover files

GrupEstructuraElectronicaSimetria · Jan 15, 2022 · 55b00d0 · 55b00d0
1 parent 04ac536
commit 55b00d0
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Showing 5 changed files with 4 additions and 2 deletions.
diff --git a/cosymlib/__init__.py b/cosymlib/__init__.py
@@ -1,4 +1,4 @@
-__version__ = '0.9.6'
+__version__ = '0.9.7'
 
 from cosymlib.molecule import Molecule
 from cosymlib.molecule.geometry import Geometry

diff --git a/scripts/cosym.yaml → examples/cosym.yaml b/scripts/cosym.yaml → examples/cosym.yaml
diff --git a/scripts/example_shape_file → examples/example_shape_file b/scripts/example_shape_file → examples/example_shape_file
diff --git a/examples/python_api.py b/examples/python_api.py
@@ -88,7 +88,7 @@ def print_csm(data):
 molecules_set._print_electronic_symmetry_measure('C2v', axis=[0, 0, 1], center=[0.0, 0.0, 0.0])
 
 
-molecules_list = file_io.read_generic_structure_file('pirrol.fchk', read_multiple=True)
+molecules_list = file_io.read_generic_structure_file('../old_examples/pirrol.fchk', read_multiple=True)
 molecules_set = Cosymlib(molecules_list)
 print('\n\n***********{}************'.format('print_info()'))
 molecules_set.print_info()
@@ -98,3 +98,5 @@ def print_csm(data):
 molecules_set.print_esym_sym_overlaps('C2v', axis=[0, 0, 1], center=[0.0, 0.0, 0.0])
 print('\n\n***********{}************'.format('print_wnfsym_sym_matrices()'))
 molecules_set.print_esym_matrices('C2v', axis=[0, 0, 1], center=[0.0, 0.0, 0.0])
+
+molecules_set.print_edensity_measure('C2v', axis=[0, 0, 1], center=[1.0, 0.0, 0.0])
diff --git a/scripts/shape.yaml → examples/shape.yaml b/scripts/shape.yaml → examples/shape.yaml