Getting started¶
aiida-sssp-workflow is an AiiDA plugin contains workflows to running pseudopotential verification.
It runs delta factor calculation and convergence testes on cohesive energy, phonon frequencies, bands distance and
residual pressure, which reflect the precision and the softness of the given pseudopotential.
Installation¶
Use the following commands to install the plugin for developing:
git clone https://github.com/aiidateam/aiida-sssp-workflow .
cd aiida-sssp-workflow
pip install -e . # also installs aiida, if missing (but not postgres)
#pip install -e .[pre-commit,testing] # install extras for more features
verdi quicksetup # better to set up a new profile
verdi calculation plugins # should now show your calclulation plugins
Or you can install it from pypi by:
pip install aiida-sssp-workflow
To use this plugin you show have aiida-quantumespresso plugin installed and configure
codes for quantumespresso.pw and quantumespresso.ph.
Add the following line into activate script file to enable the autocompletiom of cammand line interface:
eval "$(_AIIDA_SSSP_WORKFLOW_COMPLETE=source aiida-sssp-workflow)"
Moreover, enable the caching of quantumespresso.pw and quantumespresso.ph can
save time and computational resource in running the verification.
Usage¶
A quick demo of how to submit a verification through command line:
verdi daemon start # make sure the daemon is running
aiida-sssp-workflow workflow launch verification -w 5400 -X qe-6.5-pw@daint-mc -Y qe-6.5-ph@daint-mc -D 4 ../psp/sg15/Si_ONCV_PBE-1.2.upf --daemon
The options of aiida-sssp-workflow workflow launch verification are:
Usage: aiida-sssp-workflow workflow launch verification [OPTIONS] PSEUDO
Run the workflow to calculate delta factor
Options:
-X, --pw-code CODE A single code identified by its ID, UUID or
label. [required]
-Y, --ph-code CODE A single code identified by its ID, UUID or
label. [required]
-P, --protocol TEXT The protocol used in verification.
[default: efficiency]
-D, --dual INTEGER The dual between ecutwfc and ecutrho.
[default: 8]
-x, --clean-workdir Clean the remote folder of all the launched
calculations after completion of the
workchain. [default: False]
-m, --max-num-machines INTEGER The maximum number of machines (nodes) to
use for the calculations. [default: 1]
-w, --max-wallclock-seconds INTEGER
the maximum wallclock time in seconds to set
for the calculations. [default: 1800]
-i, --with-mpi Run the calculations with MPI enabled.
[default: True]
-d, --daemon Submit the process to the daemon instead of
running it locally. [default: False]
-h, --help Show this message and exit.