Run TorsionDrive

Using the Command Line

Once installed, you can start torsiondrive scans from command line:

$ torsiondrive-launch -h
usage: torsiondrive-launch [-h] [--init_coords INIT_COORDS]
                        [-g [GRID_SPACING [GRID_SPACING ...]]]
                        [-e {qchem,psi4,terachem}] [-c CONSTRAINTS]
                        [--native_opt] [--energy_thresh ENERGY_THRESH]
                        [--energy_upper_limit ENERGY_UPPER_LIMIT]
                        [--wq_port WQ_PORT] [--zero_based_numbering] [-v]
                        inputfile dihedralfile

Potential energy scan of dihedral angle from 1 to 360 degree

positional arguments:
inputfile             Input template file for QMEngine. Geometry will be
                        used as starting point for scanning.
dihedralfile          File defining all dihedral angles to be scanned.

optional arguments:
-h, --help            show this help message and exit
--init_coords INIT_COORDS
                        File contain a list of geometries, that will be used
                        as multiple starting points, overwriting the geometry
                        in input file. (default: None)
                        Grid spacing for dihedral scan, i.e. every 15 degrees,
                        multiple values will be mapped to each dihedral angle
                        (default: [15])
-e {qchem,psi4,terachem}, --engine {qchem,psi4,terachem}
                        Engine for running scan (default: psi4)
                        Provide a constraints file in geomeTRIC format for
                        additional freeze or set constraints (geomeTRIC or
                        TeraChem only) (default: None)
--native_opt          Use QM program native constrained optimization
                        algorithm. This will turn off geomeTRIC package.
                        (default: False)
--energy_thresh ENERGY_THRESH
                        Only activate grid points if the new optimization is
                        <thre> lower than the previous lowest energy (in
                        a.u.). (default: 1e-05)
--energy_upper_limit ENERGY_UPPER_LIMIT
                        Only activate grid points if the new optimization is
                        less than <thre> higher than the global lowest energy
                        (in a.u.). (default: None)
--wq_port WQ_PORT     Specify port number to use Work Queue to distribute
                        optimization jobs. (default: None)
                        Use zero_based_numbering in dihedrals file. (default:
-v, --verbose         Print more information while running. (default: False)

Using the API (advanced)

An API interface of torsiondrive is provided for interfacing with QCFractal servers. The main difference of the API method is that the API is designed as a “service”, which generates one iteration of constrained optimizations each time.

$ torsiondrive-api -h
usage: torsiondrive-api [-h] [-v] statefile

Take a scan state and return the next set of optimizations

positional arguments:
statefile      File contains the current state in JSON format

optional arguments:
-h, --help     show this help message and exit
-v, --verbose  Print more information while running. (default: False)

A json file containing the scan options and the “current state” of torsion scan is passed to the API, then the API program will reproduce the entire torsion scan from the beginning, until some new optimiations are needed.

The new optimiations will be returned also in JSON format. If the scan is finished, the return will be empty.