Groups

Groups provide an additional level of data organization based on some common property(ies) shared between them. As by default AiiDA manages only casual relationships between calculations and data objecs – it is often desired to organize them in Groups.

Nodes of any types may be organized in Groups. Unlike Nodes, Groups can be modified at any time. Here we profide the list of typical operations that may be performed with Groups:

Note

Any deletion operation like delition of a Group or nodes from a Group will not delete the nodes themselfs. They will remain in you AiiDA database.

1. Create a new Group.

   From command line interface:

   > verdi group create test_group
   

   From python interface:

   In [1]: group = Group(label="test_group")
   
   In [2]: group.store()
   Out[2]: <Group: "test_group" [type user], of user xxx@xx.com>
   

2. List available Groups.

   > verdi group list

   Note

   By default verdi group list only shows groups of type user. In case you want to show groups of other type use -t/--type options. If you want to show groups of all types, use -a/--all-types option.

   From python interface:

   In [1]: query = QueryBuilder()
   
   In [2]: query.append(Group, filters={'type_string':'user'})
   Out[2]: <aiida.orm.querybuilder.QueryBuilder at 0x7f20db413ef0>
   
   In [3]: query.all()
   Out[3]:
   [[<Group: "another_group" [type user], of user ya@epfl.ch>],
    [<Group: "old_group" [type user], of user ya@epfl.ch>],
    [<Group: "new_group" [type user], of user ya@epfl.ch>]]
   

3. Add nodes to a Group.

   From command line interface:

   > verdi group addnodes -G test_group 1
   

   Here we are adding Node with pk number 1 to the group we just created

   From python interface:

   In [3]: from aiida.orm import Dict
   
   In [4]: p = Dict().store()
   
   In [5]: p
   Out[5]: <Dict: uuid: 09b3d52a-d0c4-4e3c-823c-6157f84af920 (pk: 2)>
   
   In [6]: group.add_nodes(p)
   

4. Show information about a Group.

   From command line interface:

   > verdi group show test_group
   

5. Remove nodes from a Group.

   From command line interface:

   > verdi group removenodes -G test_group 1
   

6. Rename Group.

   From command line interface:

   > verdi group rename test_group old_group
   

   From python interface:

   In [1]: group = Group.get(label='test_group')
   
   In [2]: group.label = "another_group"
   

7. Delete Group.

   From command line interface:

   > verdi group delete old_group
   

8. Copy one group into anohter.

   This operation will copy the content of source group into the destination group. Moreover, if the destination group does not exist it will be created automatically.

   From command line interface:

   > verdi group copy source_group destination_group
   

   From python interface:

   In [1]: src_group = Group.objects.get(label='source_group')
   
   In [2]: dest_group = Group.get_or_create(label='destination_group')[0]
   
   In [3]: dest_group.add_nodes(src_group.nodes)