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AiiDA v1.2.0
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@ltalirz ltalirz released this 29 Jun 11:46
v1.2.0
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Learn about vigilant mode.

This is the second minor version of the v1 series and comes with mostly new features.
Especially groups have received a lot of new functionality.

Groups can now be subclassed

The Group class can now be subclassed to implement custom functionality, just like for example the Data node class. They can be registered through entry points in the new entry point category aiida.groups. Please refer to the documentation for more details.

Virtual group hierarchy through GroupPath

The group concept in AiiDA so far has been "flat". That is to say, group can contain nodes, but you a group cannot contain another group. Many users have expressed the wish to be able to treat groups a bit more like folders on a filesystem and add some hierarchy to them. Thanks to a contribution by Chris Sewell, the GroupPath utility now provides a virtual hierarchy based on the group labels. Forward slash characters / in group labels will be interpreted as sub groups. A very short demonstration:

In [1]: from aiida.tools.groups import GroupPath
   ...: Group(label='project/sub/a')
   ...: Group(label='project/sub/b')

In [2]: path = GroupPath('project/sub')
   ...: for child in path.children:
   ...:     group = child.get_group()
   ...:     print('Group<{}> contains {} nodes'.format(group.label, group.count()))
   ...:
Group<project/sub/a> contains 0 nodes
Group<project/sub/b> contains 0 nodes

Of course the GroupPath class provides much more than that and it is also exposed on the CLI through verdi group path ls. Extensive documentation of all functionality will be added to the official documentation soon.

For more details on this release, see the change log.

Happy computing!

The AiiDA team

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