Welcome to DISP's documentation

DIstributed Structure Prediction (DISP) is a package for running crystal structure prediction workloads in a distributed and asynchronous manner over a range of computing resources. At the moment, it is mainly for managing and running ab initio random structure searching (AIRSS).

The main advantage of using this package of over the transitional way of submitting many arrays jobs for individual seeds is that each search can span over multiple computing clusters, and the jobs resources are allocated dynamically at run time, rather than fixed at submission time. For example, it is possible to queue up many searching workloads or divert all computing power to a specific problem on-demand.

flowchart TD

A[PC] --> |search tasks| B[Server];
B --> |relaxed geometries| A;

subgraph HPC2
W1;
W2;
end

subgraph HPC1
W3;
W4;
end

B --- W1[Worker1];
B --- W2[Worker2];

B --- W3[Worker3];
B --- W4[Worker4];

Behind the scene, this packages uses fireworks as the backend for job scheduling. This also means that the structure prediction workload can be run together with other jobs such as those managed by AiiDA and automate. The search results are centrally stored in a MongoDB server, which allows statistics from multiple originals to be combined easily for analysis. The main way of interacting with DISP is through a command line interface (CLI). The packaged is aimed to be fully compatible with the toolkit provided by the original open sourced (GPLv2) AIRSS toolkit.

The plane-wave DFT code CASTEP is recommended for running the search due to its robustness electronic solver and reliable local optimisation routines. Typically, the search is done with calculations optimised for speed rather than accuracy (convergence), and addition calculations (refinement) will need to be run on a small set of low energy structures. DISP also supports directly launching these workloads using CASTEP and VASP (through automate).