About this manual#

This manual is the companion document of the Atomistic Simulation Advanced Platform (ASAP), version 2024.0. Although most of its contents may still be useful for upcoming versions of ASAP, we recommend you to refer to the user manual provided with the version of ASAP you are currently using. You can access to this manual through the “Help / User Manual” menu in ASAP.

For any doubt, comment or question about ASAP or the present manual, please contact us at: info@simuneatomistics.com.

Manual Overview:

Chapter ASAP basics explains how to get started with ASAP and manage projects.
Chapter Overview of ASAP Workflows lists all the available workflows to perform different kinds of simulations (single-point, geometry optimisation, equation of state, nudged elastic band, etc.). Each of the workflow is viewed in details in the following chapters,
Chapter The atomic structure builder describes how to construct molecules, bulk systems and surfaces using databases and built-in functions for structure modeling in ASAP.
Chapter Parameters describe the Settings menu, which vary depending on the project type. It also covers the Variables menu for editing atom positions, magnetic moments, atomic masses and velocities, as well as the Parameter menu, where you can select the target electronic material properties for your calculation.
Chapter Calculators provides information on available ASAP calculators. A calculator is a software component designed to facilitate the use of a selected simulation code, from the preparation of input files to the post-processing of output files, including the execution of the program.
Chapter Runners explains how to configure local and remote runners, including parallelisation aspects.
Chapter The run widget describes the capabilities of the Run widget. The Run widget facilitates the submission of a calculation to a local computer or a remote server.
Chapter Analysis provides an overview of the implemented analysis tools for each of the available workflows.
Chapter Batch jobs provides information on the different utilities of the Batches feature that allows you to manage several projects at once.