HI Dr. Jain
(Short version of things)
I am trying to load wf_piezoelectric_constant in my script and the following error occured:
/opt/apps/util/easybuild/software/pymatgen/2018.11.6-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/pymatgen-2018.11.6-py3.6-linux-x86_64.egg/pymatgen/analysis/elasticity/tensors.py:7: UserWarning: pymatgen.analysis.elasticity.tensors has been moved to pymatgen.core.tensors, please update dependencies accordingly. Links will removed in v2019.1.1.
warnings.warn("pymatgen.analysis.elasticity.tensors has been moved to "
I can’t find which file to modify in order to load the pymatgen.core.tensors instead of the older pymatgen.analysis.elasticity.tensors. Could you enlighten me on where the changes should be made?
(Longer version of things)
Upon checking the pymatgen.analysis.elasticity.tensors file, the above error message is pretty much all the content the file contained. So wf_piezoelectric_constant is effectively nonfunctional right now because of this change in pymatgen.
In my attempt to find the right file to modify, I observed that:
wf_piezoelectric_constant calls for piezoelectric_constant.yaml in atomate.vasp.workflows.base.library;
which in turn calls for atomate.vasp.fireworks.core.LepsFW;
In which the following pymatgen classes are loaded:
Pymatgen.io.vasp.sets MPrelaxSet; MITMDSet, MITRelaxSet, MPStaticSet, MPSOCSet
I am still unable to find where pymatgen.analysis.elasticity.tensors is invoked and hence change it to load pymatgen,core.tensors.
Another thing I’d like to check with you is that because Pymatgen is phasing out some of its older classes by 1Jan2019, will Atomate be updated to accommodate these changes? The above problem I have right now should be an example of this.
I also notice that some of the atomate classes such as LepsFW are also due to be removed soon; however they are invoked in some of the default workflow.yaml files, like the piezoelectri_constant.yaml for example. Will these .yaml files be updated as well to use the newer atomate classes when the older classes are deleted?
I am using the following version of atomate if it helps in any way: atomate/0.8.4-intel-2018b-Python-3.6.6
Thanks a lot for your help on this