Closed jan-janssen closed 4 months ago
We now have both the ElasticTensor
and the ElasticMatrixJob
, having both can be confusing for new users. To my understanding the ElasticMatrixJob
is more stable at least for DFT calculation. So I am wondering if it makes sense to move the ElasticTensor
to pyiron_contrib
.
Totals | |
---|---|
Change from base Build 8572185654: | 0.0% |
Covered Lines: | 14244 |
Relevant Lines: | 15284 |
I'm fine with moving ElasticTensor
to pyiron_contrib
, but does ElasticMatrixJob
work for any structure, like if there's a vacancy for example?
I'm fine with moving
ElasticTensor
topyiron_contrib
, but doesElasticMatrixJob
work for any structure, like if there's a vacancy for example?
@HaithamGaafer Is this something you can test? You can install the current version of pyiron_gpl
using:
conda install -c conda-forge pyiron-gpl=0.0.5
Once it is installed you should be able to execute the example code above by adding the import statement for pyiron_gpl
on top of the example:
import pyiron_gpl
from pyiron_atomistics import Project
pr = Project("elastic")
job_lmp = pr.create.job.Lammps("lmp")
structure = pr.create.structure.ase.bulk("Al", cubic=True)
job_lmp.structure = structure
job_elastic = pr.create.job.ElasticMatrixJob("elastic")
job_elastic.ref_job = job_lmp
job_elastic.run()
This should work on your laptop without any issue. Once this is working you can delete an atom from the structure using:
structure = pr.create.structure.ase.bulk("Al", cubic=True)
structure.set_repeat([3,3,3])
del structure[0]
job_lmp.structure = structure