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

epw

Run a EpwCalculation.

aiida-quantumespresso calculation launch epw [OPTIONS]

Options

-X, --code <code>

Required A single code identified by its ID, UUID or label.

--pw-nscf-parent <pw_nscf_parent>

The parent pw.x nscf calculation.

--ph-parent <ph_parent>

The parent ph.x calculation.

-k, --kpoints-mesh <kpoints_mesh>

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

Default:

6, 6, 6

-q, --qpoints-mesh <qpoints_mesh>

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

Default:

2, 2, 2

-kf, --kfpoints-mesh <kfpoints_mesh>

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

Default:

6, 6, 6

-qf, --qfpoints-mesh <qfpoints_mesh>

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

Default:

2, 2, 2

-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

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

-f, --final-scf

Run a final scf calculation for the final relaxed structure.

Default:

False

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