QCEngine API

qcengine Package

Base file for the dqm_compute module.

`compute`(input_data, program[, raise_error, ...])	Executes a single CMS program given a QCSchema input.
`compute_procedure`(input_data, procedure[, ...])	Runs a procedure (a collection of the quantum chemistry executions)
`get_config`(*[, hostname, task_config])	Returns the configuration key for qcengine.
`get_molecule`(name)	Returns a QC JSON representation of a test molecule.
`get_procedure`(name)	Returns a procedures executor class
`get_program`(name[, check])	Returns a program's executor class
`list_all_procedures`()	List all procedures registered by QCEngine.
`list_all_programs`()	List all programs registered by QCEngine.
`list_available_procedures`()	List all procedures that can be exectued (found) by QCEngine.
`list_available_programs`()	List all programs that can be exectued (found) by QCEngine.
`register_program`(entry_point)	Register a new ProgramHarness with QCEngine.
`unregister_program`(name)	Unregisters a given program.

MDIServer(mdi_options, program, molecule, ...)

Creates globals for the qcengine module

get_config(*[, hostname, task_config])

Returns the configuration key for qcengine.

A representation of the current global configuration.

Description of an individual node

Several import utilities

`compute_wrapper`([capture_output, raise_error])	Wraps compute for timing, output capturing, and raise protection
`model_wrapper`(input_data, model)	Wrap input data in the given model, or return a controlled error
`handle_output_metadata`(output_data, metadata)	Fuses general metadata and output together.
`create_mpi_invocation`(executable, task_config)	Create the launch command for an MPI-parallel task
`execute`(command[, infiles, outfiles, ...])	Runs a process in the background until complete.

`get_program`(name[, check])	Returns a program's executor class
`list_all_programs`()	List all programs registered by QCEngine.
`list_available_programs`()	List all programs that can be exectued (found) by QCEngine.
`register_program`(entry_point)	Register a new ProgramHarness with QCEngine.
`unregister_program`(name)	Unregisters a given program.