I have been going through the “Installing Atomate” tutorial on Installing atomate — atomate 0.9.6 documentation. I have succeeded to the point of running the first calculation. My installation seems to be successful, but I had a couple of comments. First, the end of the “Running Workflows” tutorial (Running workflows tutorial — atomate 0.9.8 documentation) the text states that one can see what preset workflows are available using the link
(atomate.vasp.workflows.presets package — atomate 0.9.8 documentation). The links on this page are nonfunctional and do not offer any documentation. As I don’t know at the moment where to look for the workflow details, I thought I would point out that the FW_job.error file for Gibbs.py in the tutorial has errors in it related to missing AECCAR0 and AECCAR2 files in conjunction with application of the command line bader. I presume there should not be errors in a tutorial, although I don’t understand what is callign Bader.
warnings.warn(
miniconda3/lib/python3.8/site-packages/pymatgen/command_line/bader_caller.py:487: UserWarning: Could not find AECCAR0, interpret Bader results with caution.
warnings.warn(warning)
miniconda3/lib/python3.8/site-packages/pymatgen/command_line/bader_caller.py:487: UserWarning: Could not find AECCAR2, interpret Bader results with caution.
warnings.warn(warning)
miniconda3/lib/python3.8/site-packages/pymatgen/command_line/bader_caller.py:495: UserWarning: Multiple files detected, using launcher_2021-03-10-12-44-59-905294