aiida-castep 0.3.0

AiiDA plugin for CASTEP

AiiDA plugin for working with CASTEP

This is a plugin for using CASTEP in AiiDA. The plugin is OK for production but still under active development. A lot of the initial implementation was based on aiida_quantumespresso. CASTEP has a single binary executable and calculation is primarily controlled by the task keyword. The generic CastepCalculation should work with most tasks, at least in terms of generating input files. Likewise a generic CastepParser class is implemented and can handle parsing most information we are interested in singlepoint, geometryoptimisation, bandstructure/spectral tasks. Things such as parsing output from phonon calculation has not been implemented so far - I have very little experience with phonon calculations.

Highlights of available features:

• Storing usp/recpot as UspData (sub-class of SingleFileData) in AiiDA database and create/use of pseudo family groups.
• Store OTFG generating strings as OTFGData in AiiDA. Create of family/group are also supported. OTFG library (such as "C19") are represented as a OTFG string works for all elements.
• Preparation of CASTEP input files. Writing cell and parameters files are both supported. Tags in positions_abs block file should also work, e.g LABEL, SPIN, MIXTURE.
• Parsing energy, force, stress from output .castep file and .geom file
• Checking errors in .param and .cell files before submitting
• Extra KpointData input node for BS, SEPCTRAL and PHONON task
• Preparing/parsing transition state search calculations
• create_restart method for easy creation of continuation/restart calculations. Input can be altered using param_update and param_delete keyword arguments. Automatic copying/linking of remote check files by AiiDA.
• get_castep_inputs method to get a summary of inputs of a calculations.
• compare_with method to compare two calculations, based on outputs from get_castep_inputs

Documentation

Documentation is hosted at Read the Docs:
dev version
master version

TODOS

• Methods for importing existing calculations
• Support for submitting file based CASTEP calculations.
• At the moment there is no enforcement on the type in ParameterData input node. For example, setting smearing_width to 0.1 and "0.1" is equivalent, but they will store differently in the database.
• WorkChain development for automated restart of calculations. (Waiting for AiiDA 1.0.0)

How to test

Use verdi -p <test_profile> devel tests db.castep to do tests. Make sure the plugin is installed and AiiDA is configured before this.