Index

B

build_input() (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

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

extras (qcengine.programs.ProgramHarness attribute)

F

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

G

get_config() (in module qcengine) (in module qcengine.config) 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)

hostname_pattern (qcengine.config.NodeDescriptor attribute)

I

is_batch_node (qcengine.config.NodeDescriptor attribute)

J

jobs_per_node (qcengine.config.NodeDescriptor attribute)

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

managed_memory (qcengine.programs.ProgramHarness attribute) MDIServer (class in qcengine) memory (qcengine.config.NodeDescriptor attribute) memory_safety_factor (qcengine.config.NodeDescriptor attribute) model_wrapper() (in module qcengine.util)

module qcengine qcengine.config qcengine.programs qcengine.util mpiexec_command (qcengine.config.NodeDescriptor attribute)

N

name (qcengine.config.NodeDescriptor attribute) (qcengine.programs.ProgramHarness attribute)

ncores (qcengine.config.NodeDescriptor attribute) node_parallel (qcengine.programs.ProgramHarness attribute)

P

parse_output() (qcengine.programs.ProgramHarness method)

Q

qcengine module qcengine.config module

qcengine.programs module qcengine.util module

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) retries (qcengine.config.NodeDescriptor attribute) run_energy() (qcengine.MDIServer method)

S

scratch (qcengine.programs.ProgramHarness attribute) scratch_directory (qcengine.config.NodeDescriptor attribute) 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)

T

thread_parallel (qcengine.programs.ProgramHarness attribute)

thread_safe (qcengine.programs.ProgramHarness attribute)

U

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

update_molecule() (qcengine.MDIServer method)