Automated Interactive Infrastructure and Database for Computational Science

If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)


AiiDA v1.1.1 released

👤 🕔 March 3, 2020 Comments Off on AiiDA v1.1.1 released

A new AiiDA release v1.1.1 is available! You can find more information at our download page. It can be installed through pip as:

    pip install aiida-core==1.1.1

This is the first patch release of the v1.1 series and as such contains mostly bug fixes and some minor changes and improvements. The most important changes relate to the caching mechanism and the BaseRestartWorkChain.

Caching mechanism
Due to a bug, certain calculations were not cached where they should, which has now been fixed. In addition, the format of the caching configuration file was broken, which has now been fixed (see the documentation).

The `BaseRestartWorkChain`class and associated utilities were added for beta trial in `aiida-core==1.1.0`. We have had useful discussions with developers and users during the AiiDA hackathon at CINECA from 17 – 21 February (see the report).

As a result of these discussions, we have decided to change the use of the `register_process_handler`. It has been renamed to `process_handler` and can now only be used to decorate instance methods of the work chain class within its scope and no longer outside of it. In addition, the decorator has a new keyword argument `enabled`, which determines whether the handler is by default considered during process handling. This default value can be overridden on a per work chain basis through the new `handler_overrides` input. Since the interface changed since its introduction in `aiida-core==1.1.0`, please only use the `BaseRestartWorkChain` from `aiida-core>=v1.1.1`.

More details and download options can be found through the following links: