CLI#

aiida-quantumespresso#

CLI for the aiida-quantumespresso plugin.

aiida-quantumespresso [OPTIONS] COMMAND [ARGS]...

Options

-p, --profile <profile>#: Execute the command for this profile instead of the default profile.

calculation#

Commands to launch and interact with calculations.

aiida-quantumespresso calculation [OPTIONS] COMMAND [ARGS]...

launch#

Launch calculations.

aiida-quantumespresso calculation launch [OPTIONS] COMMAND [ARGS]...

cp#

Run a CpCalculation.

aiida-quantumespresso calculation launch cp [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-S, --structure <structure>#: StructureData node.

-F, --pseudo-family <pseudo_family>#: Required Select a pseudopotential family.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

dos#

Run a DosCalculation.

aiida-quantumespresso calculation launch dos [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#: Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

matdyn#

Run a MatdynCalculation.

aiida-quantumespresso calculation launch matdyn [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-D, --datum <datum>#: Required A ForceConstantsData node produced by a Q2rCalculation

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default:: 1, 1, 1

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

neb#

Run a NebCalculation.

Note that some parameters are hardcoded.

aiida-quantumespresso calculation launch neb [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-s, --structures <FIRST LAST>#: Required Two StructureData nodes representing the initial and final structures

-I, --num-images <num_images>#: Number of points (images) used to discretize the path

-N, --num-steps <num_steps>#: Maximum number of path optimization steps

-F, --pseudo-family <pseudo_family>#: Required Select a pseudopotential family.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default:: 2, 2, 2

-W, --ecutwfc <ecutwfc>#: The plane wave cutoff energy in Ry.

-R, --ecutrho <ecutrho>#: The charge density cutoff energy in Ry.

--smearing <TYPE DEGAUSS>#: Add smeared occupations by specifying the type and amount of smearing.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

-P, --parent-folder <parent_folder>#: The PK of a parent remote folder (for restarts).

-n, --dry-run#: Perform a dry run.

ph#

Run a PhCalculation.

aiida-quantumespresso calculation launch ph [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#: Required A single calculation identified by its ID or UUID.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default:: 1, 1, 1

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

pp#

Run a PpCalculation.

aiida-quantumespresso calculation launch pp [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#: Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

projwfc#

Run a ProjwfcCalculation.

aiida-quantumespresso calculation launch projwfc [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#: Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

pw#

Run a PwCalculation.

aiida-quantumespresso calculation launch pw [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-S, --structure <structure>#: StructureData node.

-F, --pseudo-family <pseudo_family>#: Required Select a pseudopotential family.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default:: 2, 2, 2

-W, --ecutwfc <ecutwfc>#: The plane wave cutoff energy in Ry.

-R, --ecutrho <ecutrho>#: The charge density cutoff energy in Ry.

-U, --hubbard-u <KIND MAGNITUDE>...>#: Add a Hubbard U term to a specific kind.

-V, --hubbard-v <SITE SITE TYPE MAGNITUDE>...>#: Add a Hubbard V interaction between two sites.

-H, --hubbard-file <hubbard_file>#: SinglefileData containing Hubbard parameters from a HpCalculation to use as input for Hubbard V.

--starting-magnetization <KIND MAGNITUDE>...>#: Add a starting magnetization to a specific kind.

--smearing <TYPE DEGAUSS>#: Add smeared occupations by specifying the type and amount of smearing.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

-P, --parent-folder <parent_folder>#: The PK of a parent remote folder (for restarts).

-n, --dry-run#: Perform a dry run.

-z, --calculation-mode <mode>#

Select the calculation mode.

Default:: scf
Options:: scf | nscf | relax | vc-relax

-u, --unfolded-kpoints#: Unfold the k-points grid to the whole grid without reducing it by symmetry (useful mainly for NSCF).

pw2wannier90#

Run a Pw2wannier90Calculation with some sample parameters and the provided inputs.

aiida-quantumespresso calculation launch pw2wannier90 [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-P, --parent-folder <parent_folder>#: Required RemoteData node containing the output of a PW NSCF calculation.

-S, --nnkp-file <nnkp_file>#: Required SinglefileData containing the .nnkp file generated by a wannier90.x preprocessing.

--scdm-mode <scdm_mode>#

Whether to use the SCDM algorithm to determine the UNK matrices.

Default:: no
Options:: no | isolated | erfc | gaussian

-u, --write-unk#

Output also the UNK matrices (for real-space plotting of the Wannier functions).

Default:: False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

q2r#

Run a Q2rCalculation.

aiida-quantumespresso calculation launch q2r [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#: Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

data#

Commands to create and inspect data nodes.

aiida-quantumespresso data [OPTIONS] COMMAND [ARGS]...

structure#

Commands to create and inspect StructureData nodes.

aiida-quantumespresso data structure [OPTIONS] COMMAND [ARGS]...

import#

Import a StructureData from a Quantum ESPRESSO input file.

aiida-quantumespresso data structure import [OPTIONS] FILENAME

Options

-n, --dry-run#: Perform a dry run.

Arguments

FILENAME#: Required argument

setup#

Easy setup of codes, computers, and other essentials.

aiida-quantumespresso setup [OPTIONS] COMMAND [ARGS]...

codes#

Set up codes for Quantum ESPRESSO executables.

Specify the target orm.Computer and a single executable or a list of Quantum ESPRESSO executables to create codes for. You can provide multiple executables separated by a space, e.g. pw.x dos.x.

Use –directory/-d to point to the directory containing the executables. If not provided, the command will try to find the executables in the PATH on the (remote) computer. Consider adding a –prepend-text if modules need to be loaded to find the executables. This can also be done with an editor via the –interactive option.

aiida-quantumespresso setup codes [OPTIONS] COMPUTER EXECUTABLES...

Options

-d, --directory <directory>#: Absolute path to directory where the executable(s) is (are) located.

-l, --label-template <label_template>#: Label template for the code instance. Use curly brackets to reference the executable label, e.g. qe-{} will create a Code with label qe-pw for pw.x. Defaults to the executable name without .x suffix., e.g. pw for pw.x.

--prepend-text <prepend_text>#: Bash commands to prepend to the executable call in all submit scripts for the codes. Pass a string directly, or use the –interactive option to open an editor.

--append-text <append_text>#: Bash commands to append to the executable call in all submit scripts for the codes. Pass a string directly, or use the –interactive option to open an editor.

-i, --interactive#: Open an editor to edit the prepend and append text.

Arguments

COMPUTER#: Required argument

EXECUTABLES#: Required argument(s)

workflow#

Commands to launch and interact with workflows.

aiida-quantumespresso workflow [OPTIONS] COMMAND [ARGS]...

launch#

Launch workflows.

aiida-quantumespresso workflow launch [OPTIONS] COMMAND [ARGS]...

matdyn-base#

Run the MatdynBaseWorkChain for a previously completed Q2rCalculation.

aiida-quantumespresso workflow launch matdyn-base [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-D, --datum <datum>#: Required A ForceConstantsData node produced by a Q2rCalculation

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default:: 2, 2, 2

-x, --clean-workdir#

Clean the remote folder of all the launched calculations after completion of the workchain.

Default:: False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

ph-base#

Run the PhBaseWorkChain for a previously completed PwCalculation.

aiida-quantumespresso workflow launch ph-base [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#: Required A single calculation identified by its ID or UUID.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default:: 2, 2, 2

-x, --clean-workdir#

Clean the remote folder of all the launched calculations after completion of the workchain.

Default:: False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

pw-bands#

Run a PwBandsWorkChain.

aiida-quantumespresso workflow launch pw-bands [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-S, --structure <structure>#: Required StructureData node.

-F, --pseudo-family <pseudo_family>#: Required Select a pseudopotential family.

-K, --kpoints-distance <kpoints_distance>#

The minimal distance between k-points in reciprocal space in inverse Ångström.

Default:: 0.5

-W, --ecutwfc <ecutwfc>#: The plane wave cutoff energy in Ry.

-R, --ecutrho <ecutrho>#: The charge density cutoff energy in Ry.

-U, --hubbard-u <KIND MAGNITUDE>...>#: Add a Hubbard U term to a specific kind.

-V, --hubbard-v <SITE SITE TYPE MAGNITUDE>...>#: Add a Hubbard V interaction between two sites.

-H, --hubbard-file <hubbard_file>#: SinglefileData containing Hubbard parameters from a HpCalculation to use as input for Hubbard V.

--starting-magnetization <KIND MAGNITUDE>...>#: Add a starting magnetization to a specific kind.

--smearing <TYPE DEGAUSS>#: Add smeared occupations by specifying the type and amount of smearing.

-x, --clean-workdir#

Clean the remote folder of all the launched calculations after completion of the workchain.

Default:: False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

pw-base#

Run a PwBaseWorkChain.

aiida-quantumespresso workflow launch pw-base [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-S, --structure <structure>#: StructureData node.

-F, --pseudo-family <pseudo_family>#: Required Select a pseudopotential family.

-K, --kpoints-distance <kpoints_distance>#

The minimal distance between k-points in reciprocal space in inverse Ångström.

Default:: 0.5

-W, --ecutwfc <ecutwfc>#: The plane wave cutoff energy in Ry.

-R, --ecutrho <ecutrho>#: The charge density cutoff energy in Ry.

-U, --hubbard-u <KIND MAGNITUDE>...>#: Add a Hubbard U term to a specific kind.

-V, --hubbard-v <SITE SITE TYPE MAGNITUDE>...>#: Add a Hubbard V interaction between two sites.

-H, --hubbard-file <hubbard_file>#: SinglefileData containing Hubbard parameters from a HpCalculation to use as input for Hubbard V.

--starting-magnetization <KIND MAGNITUDE>...>#: Add a starting magnetization to a specific kind.

--smearing <TYPE DEGAUSS>#: Add smeared occupations by specifying the type and amount of smearing.

-x, --clean-workdir#

Clean the remote folder of all the launched calculations after completion of the workchain.

Default:: False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

pw-relax#

Run a PwRelaxWorkChain.

aiida-quantumespresso workflow launch pw-relax [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-S, --structure <structure>#: Required StructureData node.

-F, --pseudo-family <pseudo_family>#: Required Select a pseudopotential family.

-K, --kpoints-distance <kpoints_distance>#

The minimal distance between k-points in reciprocal space in inverse Ångström.

Default:: 0.5

-W, --ecutwfc <ecutwfc>#: The plane wave cutoff energy in Ry.

-R, --ecutrho <ecutrho>#: The charge density cutoff energy in Ry.

-U, --hubbard-u <KIND MAGNITUDE>...>#: Add a Hubbard U term to a specific kind.

-V, --hubbard-v <SITE SITE TYPE MAGNITUDE>...>#: Add a Hubbard V interaction between two sites.

-H, --hubbard-file <hubbard_file>#: SinglefileData containing Hubbard parameters from a HpCalculation to use as input for Hubbard V.

--starting-magnetization <KIND MAGNITUDE>...>#: Add a starting magnetization to a specific kind.

--smearing <TYPE DEGAUSS>#: Add smeared occupations by specifying the type and amount of smearing.

-x, --clean-workdir#

Clean the remote folder of all the launched calculations after completion of the workchain.

Default:: False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

--initial-relax#

Run a initial relaxation with looser thresholds.

Default:: True

q2r-base#

Run the Q2rBaseWorkChain for a previously completed PhCalculation.

aiida-quantumespresso workflow launch q2r-base [OPTIONS]

Options

-X, --code <code>#: Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#: Required A single calculation identified by its ID or UUID.

-x, --clean-workdir#

Clean the remote folder of all the launched calculations after completion of the workchain.

Default:: False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default:: 1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default:: 1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default:: False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default:: False

CLI

Contents

CLI#

aiida-quantumespresso#

calculation#

launch#

cp#

dos#

matdyn#

neb#

ph#

pp#

projwfc#

pw#

pw2wannier90#

q2r#

data#

structure#

import#

setup#

codes#

workflow#

launch#

matdyn-base#

ph-base#

pw-bands#

pw-base#

pw-relax#

q2r-base#