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hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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New release #782

Closed janosh closed 1 year ago

janosh commented 1 year ago

Current release fails with

atomate/vasp/drones.py:19
     17 from monty.io import zopen
     18 from monty.json import jsanitize
---> 19 from monty.os.path import which
     20 from pymatgen.apps.borg.hive import AbstractDrone
     21 from pymatgen.command_line.bader_caller import bader_analysis_from_path

ImportError: cannot import name 'which' from 'monty.os.path'

which was removed from monty a long time ago in favor of shutil.which. The main branch no longer imports it from monty but the last release from Feb 2022 still does.

Zhuoying commented 1 year ago

@janosh Thanks for the reminder. Yeah, we will need a new release soon for all PRs merged recently and compatibility with up-to-date pymatgen, custodian, etc.