aiida-quantumespresso 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_pk>#

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.

-a, --automatic-parallelization#

Enable the automatic parallelization option of the workchain.

Default

False

-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_pk>#

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.

-a, --automatic-parallelization#

Enable the automatic parallelization option of the workchain.

Default

False

-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_pk>#

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.

-a, --automatic-parallelization#

Enable the automatic parallelization option of the workchain.

Default

False

-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