Index

B

build_input() (qcengine.programs.ProgramHarness method)

build_input_model() (qcengine.programs.ProgramHarness method)

C

compute() (in module qcengine) (qcengine.programs.ProgramHarness method)

compute_procedure() (in module qcengine) compute_wrapper() (in module qcengine.util) create_mpi_invocation() (in module qcengine.util)

E

environment variable QCNG_USE_V1V2_SHIM=1, [1]

execute() (in module qcengine.util) (qcengine.programs.ProgramHarness method)

F

found() (qcengine.programs.ProgramHarness static method)

G

get_config() (in module qcengine) (in module qcengine.config) get_information() (in module qcengine) get_molecule() (in module qcengine) get_procedure() (in module qcengine)

get_program() (in module qcengine) (in module qcengine.programs) get_provenance_augments() (in module qcengine.config) get_version() (qcengine.programs.ProgramHarness method) global_repr() (in module qcengine.config)

H

handle_output_metadata() (in module qcengine.util)

L

list_all_procedures() (in module qcengine) list_all_programs() (in module qcengine) (in module qcengine.programs)

list_available_procedures() (in module qcengine) list_available_programs() (in module qcengine) (in module qcengine.programs)

M

MDIServer (class in qcengine) model_config (qcengine.config.NodeDescriptor attribute) (qcengine.programs.ProgramHarness attribute) model_wrapper() (in module qcengine.util)

module qcengine qcengine.config qcengine.programs qcengine.util

N

NodeDescriptor (class in qcengine.config)

P

parse_output() (qcengine.programs.ProgramHarness method)

ProgramHarness (class in qcengine.programs)

Q

qcengine module qcengine.config module

qcengine.programs module qcengine.util module QCNG_USE_V1V2_SHIM=1, [1]

R

recv_coords() (qcengine.MDIServer method) recv_elements() (qcengine.MDIServer method) recv_masses() (qcengine.MDIServer method) recv_multiplicity() (qcengine.MDIServer method)

recv_natoms() (qcengine.MDIServer method) recv_total_charge() (qcengine.MDIServer method) register_program() (in module qcengine) (in module qcengine.programs) run_energy() (qcengine.MDIServer method)

S

send_coords() (qcengine.MDIServer method) send_elements() (qcengine.MDIServer method) send_energy() (qcengine.MDIServer method) send_forces() (qcengine.MDIServer method) send_masses() (qcengine.MDIServer method)

send_multiplicity() (qcengine.MDIServer method) send_natoms() (qcengine.MDIServer method) send_node() (qcengine.MDIServer method) send_total_charge() (qcengine.MDIServer method) start() (qcengine.MDIServer method) stop() (qcengine.MDIServer method)

U

unregister_program() (in module qcengine) (in module qcengine.programs)

update_molecule() (qcengine.MDIServer method)