In README.md of tribchem, I noticed the following description here:
“Fixing” some issues in atomate
Atomate supplies a bunch of Fireworks and workflows that are used in TribChem. However, there are some bugs or maybe incomplete features, as it is quite commong for scientific software. At the time of writing, the only thing to change is to slightly change the
OptimizeFW
andStaticFW
Fireworks inatomate.vasp.fireworks.core
to automatically copy the vdw_kernel.bindat of VASP to the execution directory if the vdw parameter in the vasp input set passed to the Firework is notNone
. For that you have to addvdw_kernel_dir=VDW_KERNEL_DIR,
indef __init__
before**kwargs
and copy the following lines beforet.append(RunVaspCustodian(...
, in the same manner that it is already done forScanOptimizeFW
:# Copy the pre-compiled VdW kernel for VASP, if required if vasp_input_set.vdw is not None: t.append(CopyFiles(from_dir=vdw_kernel_dir))
It bothers me. Is this a bug in atomate
or a designed feature?
See here for the related discussion.
Regards,
Zhao