Here the last updates of 2014. December has been an extremely active month, and 2014 has seen a very large number of new features in AiiDA, which is grown to an extremely powerful and effective code.
- INLINECALCULATIONS Added a decorator for InlineCalculations: now any Python code, if it satisfies some requirements (no side effects, inputs and outputs as AiiDA nodes, …), and if suitably decorated, will be treated as a AiiDA calculation, with the code stored in the database, and the execution stored as a node. This allows the workflow provenance to be tracked also if intermediate, fast steps are required.
- QUERYTOOL Committed the first version of the QueryTool, to make it easy to perform queries on the AiiDA database even if one is not aware of the implementation details, nor of the query syntax.
- DBIMPORTERS Added a new importer from the MPOD database. Improved the ICSD and COD/TCOD importers.
- EXPORTERS The TCOD exporter is now able to export full trees of calculations, including all inputs and parents, all files used, … and has many more interesting features; splitting the code for exporting nodes so that one can export directly the files, rather than only a zipped file;
- IMPORTERS Improved the importer of a structure from a raw test Quantum ESPRESSO input file
- VIEWERS Added viewer of StructureData with JMol, implementation of visualizers of many data nodes at once.
- VERDI Many improvements to the command line. Both new commands (export of structure data to cif, listing of trajectory data, cleaning the remote work directory, to show the content of a ParameterData, to show the calculation results, show band structures, many other commands improved) and from the implementation point of view: new Exportable, Listable, Viewable base classes to support export/list/view commands with the same codebase, in a DRY philosophy. Moreover, some commands moved for better consistency (gotocomputer -> calculation gotocomputer); verdi code list now filters by computer and plugin type; there is the possibility to output on screen the input/output files of a calculation, and to hide codes from the code list.
- WORKFLOWS Workflow for phonons now cleans the remote directory after a successful run, to avoid to keep too many unuseful temporary data on the scratch disk. Many more improvements to the workflows (more inputs, better management of code failures, better management of kpoints, more parallelization options supported, …)
- AWI Improved the formatting of the web interface
- LOWDIMFINDER LayerBuilder renamed to LowDimFinder; now it allows to detect the different disconnected parts of a crystal structure, detect their dimensionality, and build one crystal cell for each part.
- DOCS Added a tutorial for developers on a simple calculation plugin (sum of two numbers); documenting new plugins and the LowDimFinder tool in detail, including tutorials. New sections added, and some parts cleaned up/improved.
- IMPROVEMENTS Added some examples of calculations (molecular dynamics and band structures with Quantum ESPRESSO pw.x, …); fixed the creation of trajectories out of a Car-Parrinello MD with Quantum ESPRESSO; QE pw.x molecular dynamics now produce TrajectoryData rather than ArrayData; improved the management of remote_copy files in the submit test (only a summary file is now generated); fixes to the QE phonon plugins for restarts; improved logging features (also transport logs to DbLog), adding a first version of automated parsing tests, with changes to how parsers should be written; added the possibility to create symlinks with patterns.
- SCHEMA Update of the database schema (now at version 1.0.1): Calculations are now abstract objects, and previous calculations are now called JobCalculations. A script for the migration is provided. This schema changed was needed to support the new InlineCalculations.