A plugin for AiiDA to work with plane-wave pseudopotential DFT code CASTEP.
CASTEP has a single binary executable and calculation is primarily controlled by the task keyword.
The generic CastepCalculation should work with all 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.
Most output files are retrieved if present, and it is possible to explicitly request retrieval from the remote computer.
The goal of this plugin is not to provide a comprehensive parser of the CASTEP results, but to build a graph of calculations performed for provenance preservation and workflow automation.
Input and output of a simple calculation:
or a series of operations and automated calculations:
The raw files can always be extracted from the database and analysed by the post-processing tools of choice. Even better, such tools may be integrated with the AiiDA framework and have the analysis appended to the provenance graph.
Highlights of available features:
- Storing usp/recpot as
UspData(sub-class ofSingleFileData) in AiiDA database and create/use of pseudo family groups. - Store OTFG generating strings as
OTFGDatain 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
- Parsing trajectory from .geom, .ts, .md files.
- Checking errors in .param and .cell files before submitting, using dictionaries shipped from built from CASTEP executable.
- Extra KpointData input node for BS, SEPCTRAL and PHONON tasks.
- Preparing transition state search calculations
- A
create_restartfunction for easy creation of continuation/restart calculations. Input can be altered usingparam_updateandparam_deletekeyword arguments. Automatic copying/linking of remote check files by AiiDA. - A
get_castep_inputs_summaryfunction to print a summary of inputs of a calculations. - A
compare_withmethod to compare the inputs of two calculations.
Quick glimpse into how to use the plugin for running calculations:
Documentation is hosted at Read the Docs: dev version master version
The primary dependency is the aiida_core package. The dependencies are:
- The plugin version 2.0 and above support only
aiida_core>=2.0. - The plugin version 1.0 and above support only
aiida_core>=1.0.0b6, <2. - The plugin version 0.3 support only
aiida_core0.12.x versions.
There is only minor API changes in the aiida_core between v1 and v2, scripts written should be compatible between the two.
- Methods for importing existing calculations
- Support for submitting file based CASTEP calculations.
- At the moment there is no enforcement on the type in
Dictinput node. For example, setting smearing_width to 0.1 and "0.1" is equivalent, but they will store differently in the database.
The tests uses the pytest framework. First, install with the dependencies
pip install aiida_core[testing]
pip install aiida-castep[testing]
Then you can run the command pytest from the project directory.
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