Scripting

ADFprep

The module adfprep is intended to facilitate scripting: it makes it very easy to construct proper adf jobs from within a script. This module can be used, for example, to run the same type of job on various molecules, or to change input settings such as basis set choice or numerical integration accuracy.

ADFreport

The module adfreport is intended to facilitate scripting: it makes it very easy to get results calculated by adf in your own script. The results are available as an HTML file, a tab-separated file, or on standard output for use in other scripts. In this way, one can quickly compare calculate values across a set of calculations, as well as specified pictures, such as HOMO and LUMO orbitals.