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assimilate method in SimpleVaspToComputedEntryDrone is not raising ValueError #4132

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igor-s-tan opened this issue Oct 23, 2024 · 0 comments
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Python version

Python 3.12.3

Pymatgen version

2024.10.22

Operating system version

Ubuntu 22.04 LTS

Current behavior

assimilate method in apps.borg.hive.SimpleVaspToComputedEntryDrone is not raising the ValueError when checking if all the necessary files are present ("INCAR", "POTCAR", "CONTCAR", "OSZICAR", "POSCAR"). Instead, the method returns None, i think it happens because the raise keyword is placed inside the try statement.

Expected Behavior

assimilate method should correctly detect the absence of required VASP files.

Minimal example

from pymatgen.apps.borg.hive import SimpleVaspToComputedEntryDrone
drone = SimpleVaspToComputedEntryDrone()
entry = drone.assimilate(".")
print(entry)

Relevant files to reproduce this bug

No response

@igor-s-tan igor-s-tan added the bug label Oct 23, 2024
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