QCEngine API

qcengine Package

Base file for the dqm_compute module.

Functions

compute(input_data, program[, raise_error, …])

Executes a single quantum chemistry program given a QC Schema input.

compute_procedure(input_data, procedure[, …])

Runs a procedure (a collection of the quantum chemistry executions)

get_config(*[, hostname, local_options])

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.

qcengine.compute Module

Integrates the computes together

Functions

compute(input_data, program[, raise_error, …])

Executes a single quantum chemistry program given a QC Schema input.

compute_procedure(input_data, procedure[, …])

Runs a procedure (a collection of the quantum chemistry executions)

qcengine.config Module

Creates globals for the qcengine module

Functions

get_config(*[, hostname, local_options])

Returns the configuration key for qcengine.

get_provenance_augments()

global_repr()

A representation of the current global configuration.

Classes

NodeDescriptor(**data)

Description of an individual node

Class Inheritance Diagram

Inheritance diagram of qcengine.config.NodeDescriptor

qcengine.util Module

Several import utilities

Functions

compute_wrapper([capture_output, raise_error])

Wraps compute for timing, output capturing, and raise protection

get_module_function(module, func_name[, …])

Obtains a function from a given string

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.

qcengine.programs Package

Functions

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.

Classes

ProgramHarness(**kwargs)

Class Inheritance Diagram

Inheritance diagram of qcengine.programs.model.ProgramHarness