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materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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BUG:ValueError: dictionary update sequence element #0 has length 1; 2 is required #799

Closed yjhao11 closed 5 months ago

yjhao11 commented 5 months ago

when I Configure pymatgen and then type pmg config --add PMG_VASP_PSP_DIR /abs/path/to/psp PMG_MAPI_KEY my_api_key , there are some errors.

pmg config --add PMG_VASP_PSP_DIR /home/hyj/soft/atomate/pps my_api_key Traceback (most recent call last): File "/home/hyj/miniconda3/envs/atomate2/bin/pmg", line 5, in from pymatgen.cli.pmg import main File "/home/hyj/miniconda3/envs/atomate2/lib/python3.9/site-packages/pymatgen/cli/pmg.py", line 12, in from pymatgen.cli.pmg_analyze import analyze File "/home/hyj/miniconda3/envs/atomate2/lib/python3.9/site-packages/pymatgen/cli/pmg_analyze.py", line 12, in from pymatgen.apps.borg.hive import SimpleVaspToComputedEntryDrone, VaspToComputedEntryDrone File "/home/hyj/miniconda3/envs/atomate2/lib/python3.9/site-packages/pymatgen/apps/borg/hive.py", line 15, in from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry File "/home/hyj/miniconda3/envs/atomate2/lib/python3.9/site-packages/pymatgen/entries/init.py", line 16, in from pymatgen.core.composition import Composition File "/home/hyj/miniconda3/envs/atomate2/lib/python3.9/site-packages/pymatgen/core/init.py", line 79, in locals().update(SETTINGS) ValueError: dictionary update sequence element #0 has length 1; 2 is required

How to solve? Thank you very much!

utf commented 5 months ago

Hi @yjhao11 it looks like there is an issue with your settings file. Can you try deleting your pymatgen config and add the settings again. Also, just to note that this is a pymatgen issue and so should be posted there rather than on the atomate2 repo.