QuantumChemist
commented
3 months ago I can't say why the setting is not updating (one of the atomate2 maintainers has to look into it), but in the meanwhile, you can achieve the same effect with:
from atomate2.vasp.sets.core import RelaxSetGenerator
from atomate2.vasp.jobs.core import RelaxMaker
from pymatgen.core import Structure
from jobflow import run_locally
# Define silicon structure
structure = Structure(
lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
species=["Si", "Si"],
coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
)
# Define user custom INCAR settings
user_incar_settings = {
'ALGO': 'N',
'GGA': 'pe',
"ISPIN": 1,
}
user_potcar_functional = "PBE_64"
input_set = RelaxSetGenerator(user_potcar_functional=user_potcar_functional, user_incar_settings=user_incar_settings)
# Create RelaxMaker object
custom_maker = RelaxMaker(input_set_generator=input_set)
# Create job
custom_job = custom_maker.make(structure)
# Run job
run_locally(custom_job, create_folders=False)
hongyi-zhao
JaGeo
Dear atomate2 Development Team,
I try to revise the
makerattribute of a job after it has been created according to the documentation here as shown below:Description of the Issue
According to the official documentation, it is possible to modify the
input_set_generatorattribute of a job'smakerafter the job has been created. However, in my experience, these modifications do not take effect, leading to failures during job execution.Steps to Reproduce
Here is a minimal example to illustrate the issue:
Error Message
The job fails with the following error:
This suggests that the modifications to
input_set_generatorare not being applied, as the job is still looking for the defaultPBE_54POTCAR files.Expected Behavior
The modifications to
input_set_generatorshould be applied, and the job should use the specifiedPBE_64functional and the updated INCAR settings.Additional Information
$ lsb_release -a No LSB modules are available. Distributor ID: Ubuntu Description: Ubuntu 22.04.4 LTS Release: 22.04 Codename: jammy