Other programs¶

In this chapter we present a list of PLAMS interfaces to other programs and packages. A majority of what follows below are interfaces to so-called external binaries – computational chemistry tools that come in a form of executable programs that read an input file, perform calculations, and produce various output files. From the PLAMS perspective each such interface is just a subclass of SingleJob that implements a way of producing a working runscript (get_runscript()) and a valid input file (get_input()) for a particular binary based on the contents of job settings. Usually such a “specialized” SingleJob subclass comes together with a corresponding specialized Results subclass providing methods for accessing the data produced by the binary. Some of these methods are just simple convenience shortcuts (like get_energy() or get_main_molecule()), others provide access to files in whatever formats a particular binary produces (XML, binary files).

Interfaces described below are divided into interfaces to programs and tools that are included in Amsterdam Modeling Suite and interfaces to third-party computational chemistry packages (usually contributed by other PLAMS users). The last chapter presents a slightly different kind of interfaces, so-called molecule interfaces. They offer a way of using PLAMS Molecule class with other libraries capable of manipulating molecular coordinates.