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== v0.6.0 ==
We performed a lot of changes to introduce in one of our following releases a second object-relational mapper (we will refer to it as back-end) for the management of the used DBMSs and more specifically of PostgreSQL. SQLAlchemy and the latest version of PostgreSQL allows AiiDA to store JSON documents directly to the database and also to query them. Moreover the JSON query optimization is left to the database including also the use of the JSON specific indexes. There was major code restructuring to accommodate the new back-end resulting to abstracting many classes of the orm package of AiiDA.
Even if most of the needed restructuring & code addition has been finished, a bit of more work is needed. Therefore even in this version, Django is the only available back-end for the end user.
However, the users have to update their AiiDA configuration files by executing the migration file that can be found at YOUR_AIIDA_DIR/aiida/common/additions/migration.py as the Linux user that installed AiiDA in your system.
(e.g. python YOUR_AIIDA_DIR/aiida/common/additions/migration.py)
Some of the most important changes included in this release are:
- Back-end selection (Added backend selection). SQLAlchemy selection is disabled for the moment.
- Migration scripts for the configuration files of AiiDA (SQLAlchemy support).
- Enriched link description in the database (to enrich the provenance model).
- Corrections for numpy array and cell. List will be used with cell.
- Fixed backend import. Verdi commands load as late as possible the needed backend.
- Abstraction of the basic AiiDA orm classes (like node, computer, data etc). This is needed to support different backends (e.g. Django and SQLAlchemy).
- Fixes on the structure import from QE-input files.
- SQLAlchemy & Django benchmarks.
- UltraJSON support.
- requirements.txt now also include SQLAlchemy and its dependencies.
- Recursive way of loading JSON for SQLAlchemy.
- Improved way of accessing calculations & workflows attached to a workflow step.
- Added methods to programmatically create new codes and computers.