quickrun command#
openfe quickrun#
Run the transformation (edge) in the given JSON file.
Simulation JSON files can be created with the
plan-rbfe-network command
or from Python a Transformation can be saved using its dump
method:
transformation.dump("filename.json")
That will save a JSON file suitable to be input for this command.
Running this command will execute the simulation defined in the JSON file,
creating a directory for each individual task (Unit) in the workflow.
For example, when running the OpenMM HREX Protocol a directory will be created
for each repeat of the sampling process (by default 3).
openfe quickrun [OPTIONS] TRANSFORMATION
Options
- -d, --work-dir <work_dir>#
Directory in which to store files in (defaults to current directory). If the directory does not exist, it will be created at runtime.
- -o <output>#
Filepath at which to create and write the JSON-formatted results.
Arguments
- TRANSFORMATION#
Required argument