Merge pull request #103 from JuDFTteam/support-0.7.x

Release 0.7.2

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.7.1
+current_version = 0.7.2
 commit = True
 tag = True
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(\-(?P<release>[a-z]+)(?P<build>\d+))?

CHANGELOG.md

@@ -1,5 +1,11 @@
 # Changelog
 
+# v.0.7.2
+[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.7.1...v0.7.2)
+
+### Bugfixes
+- Fixed regression in ``set_atomgroup_label`` and ``set_species_label``. These functions could be used in previous versions with atom labels, that do not exist. This is not possible in ``v.0.7.1``. Since some parts of the ``aiida-fleur`` plugin relied on this the behaviour has to be kept.
+
 # v.0.7.1
 [full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.7.0...v0.7.1)
 

masci_tools/__init__.py

@@ -12,6 +12,6 @@
 '''
 import logging
 
-__version__ = '0.7.1'
+__version__ = '0.7.2'
 
 logging.getLogger(__name__).addHandler(logging.NullHandler())

masci_tools/util/xml/xml_setters_names.py

@@ -682,7 +682,8 @@ def set_species_label(xmltree: XMLLike,
                                    '=': f'{atom_label: >20}'
                                }
                            }},
-                           list_return=True))
+                           list_return=True,
+                           optional=True))
 
     for species_name in species_to_set:
         xmltree = set_species(xmltree, schema_dict, species_name, attributedict, create=create)
@@ -881,20 +882,28 @@ def set_atomgroup_label(xmltree: XMLLike,
         'attributedict': {'nocoParams': {'beta': val}}
 
     """
-    from masci_tools.util.schema_dict_util import tag_exists
+    from masci_tools.util.schema_dict_util import tag_exists, evaluate_attribute
     if atom_label == 'all':
         return set_atomgroup(xmltree, schema_dict, attributedict, species='all')
     film = tag_exists(xmltree, schema_dict, 'filmPos')
     label_path = f"/{'filmPos' if film else 'relPos'}/@label"
 
-    return set_atomgroup(xmltree,
-                         schema_dict,
-                         attributedict,
-                         filters={'atomGroup': {
-                             label_path: {
-                                 '=': f'{atom_label: >20}'
-                             }
-                         }})
+    species_to_set = set(
+        evaluate_attribute(xmltree,
+                           schema_dict,
+                           'species',
+                           filters={'atomGroup': {
+                               label_path: {
+                                   '=': f'{atom_label: >20}'
+                               }
+                           }},
+                           list_return=True,
+                           optional=True))
+
+    for species_name in species_to_set:
+        xmltree = set_atomgroup(xmltree, schema_dict, attributedict, species=species_name)
+
+    return xmltree
 
 
 def set_atomgroup(xmltree: XMLLike,
@@ -946,14 +955,7 @@ def set_atomgroup(xmltree: XMLLike,
         attributedict = {k: v for k, v in attributedict.items() if k != 'species'}
         xmltree = switch_species(xmltree, schema_dict, species_change, position=position, species=species)
 
-    xmltree = xml_set_complex_tag(xmltree,
-                                  schema_dict,
-                                  atomgroup_xpath,
-                                  atomgroup_base_path,
-                                  attributedict,
-                                  create=create)
-
-    return xmltree
+    return xml_set_complex_tag(xmltree, schema_dict, atomgroup_xpath, atomgroup_base_path, attributedict, create=create)
 
 
 def switch_species_label(xmltree: XMLLike,

pyproject.toml

@@ -3,7 +3,7 @@ requires = ["setuptools", "wheel"]
 
 [tool.poetry]
 name = "masci_tools"
-version = "0.7.1"
+version = "0.7.2"
 description = "Tools for Materials science. Vis contains wrapers of matplotlib functionality to visualalize common material science data. Plus wrapers of visualisation for aiida-fleur workflow nodes"
 readme = "README.md"
 authors = ["Jens Bröder <[email protected]>",

setup.py

@@ -15,7 +15,7 @@
 if __name__ == '__main__':
     setup(
         name='masci_tools',
-        version='0.7.1',
+        version='0.7.2',
         description=
         'Tools for Materials science. Vis contains wrappers of matplotlib functionality to visualize common material science data. Plus wrappers of visualisation for aiida-fleur workflow nodes',
         # add long_description from readme.md: