Merge pull request #46 from JuDFTteam/Release-0.4.7

Release 0.4.7

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.4.6
+current_version = 0.4.7
 commit = True
 tag = True
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(\-(?P<release>[a-z]+)(?P<build>\d+))?

docs/source/user_guide/fleurxmlmodifier.rst

@@ -86,6 +86,10 @@ On the other hand, there are shortcut methods that already know some paths:
     * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_first_text()`: user-friendly method for setting the text on the first occurrence of an xml element in the xml file by specifying its name
     * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_simple_tag()`: user-friendly method for creating and setting attributes on simple xml elements (only attributes) in the xml file by specifying its name
     * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_complex_tag()`: user-friendly method for creating complex tags in the xml file by specifying its name
+    * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.create_tag()`: User-friendly method for inserting a tag in the right place by specifying it's name
+    * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.delete_tag()`: User-friendly method for delete a tag by specifying it's name
+    * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.delete_att()`: User-friendly method for deleting an attribute from a tag by specifying it's name
+    * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.replace_tag()`: User-friendly method for replacing a tag by another by specifying its name
     * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_nmmpmat()`: Specific 
       method for initializing or modifying the density matrix file for a LDA+U calculation (details see below)
     * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.rotate_nmmpmat()`: Specific 

masci_tools/__init__.py

@@ -13,6 +13,6 @@
 '''
 import logging
 
-__version__ = '0.4.6'
+__version__ = '0.4.7'
 
 logging.getLogger(__name__).addHandler(logging.NullHandler())

masci_tools/io/common_functions.py

@@ -145,27 +145,27 @@ def angles_to_vec(magnitude, theta, phi):
 
 
 def get_Ang2aBohr():
-    from masci_tools.util.constants import BOHR_A
-    warnings.warn(
-        'get_Ang2aBohr is deprecated. Use 1/BOHR_A with the BOHR_A constant from the module masci_tools.util.constants instead',
-        DeprecationWarning)
-    return 1.0 / BOHR_A
+    from masci_tools.util.constants import ANG_BOHR_KKR
+    #warnings.warn(
+    #    'get_Ang2aBohr is deprecated. Use 1/BOHR_A with the BOHR_A constant from the module masci_tools.util.constants instead',
+    #    DeprecationWarning)
+    return ANG_BOHR_KKR
 
 
 def get_aBohr2Ang():
-    from masci_tools.util.constants import BOHR_A
-    warnings.warn(
-        'get_aBohr2Ang is deprecated. Use the BOHR_A constant from the module masci_tools.util.constants instead',
-        DeprecationWarning)
-    return BOHR_A
+    from masci_tools.util.constants import ANG_BOHR_KKR
+    #warnings.warn(
+    #    'get_aBohr2Ang is deprecated. Use the BOHR_A constant from the module masci_tools.util.constants instead',
+    #    DeprecationWarning)
+    return 1.0 / ANG_BOHR_KKR
 
 
 def get_Ry2eV():
-    from masci_tools.util.constants import RY_TO_EV
-    warnings.warn(
-        'get_Ry2eV is deprecated. Use the RY_TO_EV constant from the module masci_tools.util.constants instead',
-        DeprecationWarning)
-    return RY_TO_EV
+    from masci_tools.util.constants import RY_TO_EV_KKR
+    #warnings.warn(
+    #    'get_Ry2eV is deprecated. Use the RY_TO_EV constant from the module masci_tools.util.constants instead',
+    #    DeprecationWarning)
+    return RY_TO_EV_KKR
 
 
 def vec_to_angles(vec):