A Plugin to interface CASTEP with AiiDA


Welcome to the documentation of aiida-castep

CASTEP is a plane-wave pseudopotential density functional theory code. This plugin allow CASTEP calculations to be run using AiiDA.

The project home is located at http://gitlab.com/bz1/aiida-castep.

If you use this plugin and/or AiiDA for your research, please cite the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

Why bother?

CASTEP calculations can be prepared and analysed perfectly fine with a text editor and shell scripts. However, there are several advantages of running CASTEP though Automated Interactive Infrastructure and Database for Computational Science (AiiDA). I found it very hard to explain what AiiDA is and does in one or two sentences. Hence, perhaps it is best to highlight some of and advantages of doing calculations this way:

  • Preserving provenance - All input and outputs are stored in a database, together with relationships, e.g links between them. This form a graph and we can trace extract how the results is reached and make them reproducible.
  • Automated submission/retrieve/monitoring/parsing - more time can be spend to focus on preparing the right input for calculations and analysing the results. The rest of the boring jobs will be handled by AiiDA. The output will be parsed and made available for numerical analysis after the calculation is completed.
  • Querying - the database can be queried easily to locate, for example, calculations with certain inputs parameters, or say all the children of a certain input structure.
  • Automated workflows - you can write workflows, the use case can vary from simply recovering failed jobs automatically to complex high throughput computation projects.
  • Detecting mistakes early - this plugin checks the inputs of a CASTEP calculation before submitting to the remote cluster. Mistakes such as errors in keyword names or incompatible pairs will be catched.

Calculations ran though AiiDA can be also exported as plain files, in fact these files are stored in a file repository so it is merely a copying + renaming process - you are not missing anything.

A graphical example

As an example, let’s say we want to compute the band structure of silicon. We should first do a full relaxation of the structure including the cell parameters. Then, the output geometry can be used as the input of the band structure calculation. In practice, the model of the first CASTEP calculation should also be used (via continuation: first_calc.check). Below is a graph representation for this simple two-step process generated by AiiDA:


Data and calculations are stored in AiiDA as Nodes, and they are connected by Links. It can be seen in the graph that the second calculations reused the structure and the remote data (e.g the check file) from the first calculations. Some nodes are shared between the two calculations, namely the Code (CASTEP executable), the pseudopotentials and the k-point mesh. The second calculation also has an additional input of the k-point path for the band structure.

You may want to do similar workflows for a range of material, or perhaps also investigate the effects of strain or pressure and other properties. The relationship between different calculations may quickly get complicated and non-trivial. Having a record of not only the input and output of each calculation, but also how they are linked together would help in these kind of studies.

Indices and tables