AiiDA plugin for CASTEP
Project description
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 ofSingleFileData
) 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 usingparam_update
andparam_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 fromget_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.
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