qpsh

qpsh is the Quantum Package shell. It is a Bash shell with all the required evironment variables loaded, a modified prompt, and the qp command.

qp

This command is a hub to the most used command within Quantum Package. The power of the qpsh shell is the auto-completion that comes when the <Tab> key is pressed with the qp command.

EZFIO access

set_file

qp set_file EZFIO_DIR

Sets the current EZFIO directory. All the following instruction will be relative to this directory.

This command is equivalent to ezfio set_file EZFIO_DIR.

unset_file

qp unset_file

Unsets the current EZFIO directory.

This command is equivalent to ezfio unset_file.

has

qp has <module> <parameter>

If the <module>/<parameter> is set in the EZFIO directory, returns 1. Otherwise returns 0.

This command is equivalent to ezfio has <module> <parameter>.

get

qp get <module> <parameter>

Returns the value of <module>/<parameter>.

This command is equivalent to ezfio get <module> <parameter>.

set

qp set <module> <parameter> [<value>]

Sets the value of <module>/<parameter>. If the value is not given in the command line it is read from the standard input.

This command is equivalent to ezfio set <module> <parameter> [<value>].

Running programs

run

qp (run|srun|mpirun) [options] <program>

Runs qp_run, qp_srun, or qp_mpirun using the current EZFIO directory.

stop: qp stop : runs qp_stop

Getting help

man

qp man (<program>|<qp_command>)

Displays a man page for a Quantum Package program or a Quantum Package command.

Running quantum package commands

The qp_ commands can be run without specifying the EZFIO directory:

convert_output_to_ezfio: qp convert_output_to_ezfio : runs qp_convert_output_to_ezfio

create_ezfio: qp create_ezfio : runs qp_create_ezfio

plugins: qp plugins : runs qp_plugins

reset: qp reset : runs qp_reset

set_frozen_core: qp set_frozen_core : runs qp_set_frozen_core

set_mo_class: qp set_mo_class : runs qp_set_mo_class

update: qp update : runs qp_update