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GrupEstructuraElectronicaSimetria · Dec 28, 2020 · 70bf99c · 70bf99c
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Showing 6 changed files with 30 additions and 4 deletions.
diff --git a/cosymlib/__init__.py b/cosymlib/__init__.py
@@ -1,6 +1,7 @@
 __version__ = '0.9.1'
 
-from cosymlib.molecule import Molecule, Geometry
+from cosymlib.molecule import Molecule
+from cosymlib.molecule.geometry import Geometry
 from cosymlib import file_io
 from cosymlib import tools
 from cosymlib.utils import swap_vectors

diff --git a/cosymlib/file_io/__init__.py b/cosymlib/file_io/__init__.py
@@ -1,4 +1,6 @@
-from cosymlib.molecule import Molecule, Geometry, ElectronicStructure
+from cosymlib.molecule import Molecule
+from cosymlib.molecule.geometry import Geometry
+from cosymlib.molecule.electronic_structure import ElectronicStructure
 from cosymlib.file_io.tools import extract_geometries
 from cosymlib.tools import atomic_number_to_element
 from cosymlib.file_io import custom_errors

diff --git a/cosymlib/molecule/__init__.py b/cosymlib/molecule/__init__.py
@@ -1,4 +1,4 @@
-from cosymlib.molecule.geometry import Geometry
+#from cosymlib.molecule.geometry import Geometry
 from cosymlib.molecule.electronic_structure import ElectronicStructure
 from cosymlib.simulation import ExtendedHuckel
 from warnings import warn
@@ -14,9 +14,18 @@ def wrapper(*args, **kwargs):
 
 
 class Molecule:
+    """
+    Molecule class 2
+    """
     def __init__(self, geometry,
                  electronic_structure=None,
                  name=None):
+        """
+
+        :param geometry:
+        :param electronic_structure:
+        :param name:
+        """
 
         if not geometry:
             raise Exception('No geometry found in the input file, check out input file for possible errors')

diff --git a/cosymlib/molecule/geometry/__init__.py b/cosymlib/molecule/geometry/__init__.py
@@ -13,6 +13,10 @@ def wrapper(*args, **kwargs):
 
 
 class Geometry:
+    """
+    Geometry class
+
+    """
     def __init__(self,
                  positions,
                  symbols=(),

diff --git a/docs/api.rst b/docs/api.rst
@@ -14,3 +14,13 @@ Shape
     :members: Shape
     :noindex:
 
+Molecule
+--------
+.. automodule:: cosymlib.molecule
+    :members: Molecule
+
+Geometry
+--------
+.. automodule:: cosymlib.molecule.geometry
+    :members: Geometry
+
diff --git a/docs/conf.py b/docs/conf.py
@@ -82,7 +82,7 @@
 todo_include_todos = False
 
 
-autodoc_mock_imports = ['cosymlib.molecule.geometry', 'cosymlib.shape.shp', 'wfnsympy', 'symgroupy']
+autodoc_mock_imports = ['cosymlib.shape.shp', 'wfnsympy', 'symgroupy']
 
 # -- Options for HTML output ----------------------------------------------