Getting Started

Installation

Install the application into an AiiDAlab environment with:

pip install .

Once installed, the application appears on the AiiDAlab home page. Click Start DL_POLY (or New Calculation) to open main.ipynb.

The configuration wizard

The main application presents a wizard that walks through the steps required to configure and submit a DL_POLY simulation:

1. Select Structure — upload a CONFIG file or select an existing structure from the AiiDA database.

2. Configure Workflow — provide the force field (FIELD) file and the simulation control input, either as a pre-formatted CONTROL file or via the key control parameters (temperature, timestep, run/equilibration time, cutoff, padding and statistics frequency).

3. Configure Computational Resources — select the DL_POLY code, the number of CPUs and an optional process label/description, then submit.

4. Results — inspect the progress, inputs, outputs and provenance of the submitted process.

Additional pages

The start banner and application header provide quick-access navigation to:

• History (history.ipynb) — browse and visualise past DL_POLY processes.

• Setup Resources (resources.ipynb) — create and manage computer connections and DL_POLY code instances.