Using the Python package¶
After installing GROMACS, sourcing the “GMXRC” (see GROMACS docs), and installing
the gmxapi Python package (see Full installation instructions), import the package in a Python
script or interactive interpreter. This documentation assumes a convenient alias
of gmx
to refer to the gmxapi
Python package.
import gmxapi as gmx
For full documentation of the Python-level interface and API, use the pydoc
command line tool or the help()
interactive Python function, or refer to
the gmxapi Python module reference.
Python does not wrap any command-line tool, so once installation is complete,
there shouldn’t be any additional configuration necessary, and any errors that
occur should be caught at the Python level. Any Python exception raised by gmxapi
should be descended from (and catchable as) gmxapi.exceptions.Error
.
As an exception to the preceding paragraph, we have a tool specifically for
wrapping arbitrary (unintegrated) command line tools: See gmxapi.commandline_operation
.