Update vasprun.converged_ionic logic when EDIFFG=0, REDO of PR #3765

[matthewkuner]

see #3765

[coderabbitai]

Walkthrough

The recent updates to the pymatgen library focus on refining the handling of VASP output files. Enhancements include improved logic for ionic convergence checks, streamlined class initializations by removing type annotations, and better handling of various input types. Additionally, a new test ensures proper behavior when EDIFFG is set to zero, enhancing the robustness of the tool's functionality in edge cases.

Changes

File Path	Change Summary
.../vasp/outputs.py	Added logic for EDIFFG=0 handling in converged_ionic; removed type annotations across several class methods; adjusted input handling in Chgcar.
.../io/vasp/test_outputs.py	Introduced a new test to verify behavior when EDIFFG is set to 0, ensuring proper property assertions.

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Recent Review Details

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Commits

Files that changed from the base of the PR and between a4e76a4 and 2ca15d4.

Files selected for processing (1)

• tests/io/vasp/test_sets.py (1 hunks)

Additional comments not posted (6)

tests/io/vasp/test_sets.py (6)

Line range hint 50-82: The test_sets_changed method correctly checks for unintended changes in input sets by comparing SHA1 hashes.

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Line range hint 84-97: The test_as_dict method effectively ensures that all necessary data is included during the serialization of a DictSet.

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Line range hint 99-111: The test_potcar_validation method robustly checks for the correctness of POTCAR files under various simulated conditions.

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Line range hint 113-125: The test_potcar_special_defaults method effectively tests the application of user-defined settings in POTCAR files.

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Line range hint 127-133: The test_lda_potcar method correctly handles the conditional testing of LDA POTCAR files based on the availability of PSP directories.

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Line range hint 135-153: The test_nelect method comprehensively tests the calculation of the number of electrons (NELECT) under various conditions, including disordered structures.

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[matthewkuner]

@janosh this is now ready to be merged. The tests that are failing are unrelated to this PR and are already failing in the main branch.

[esoteric-ephemera]

@janosh: it looks like the OSError --> RuntimeError fix in PR #3781 was reverted in PR #3771 and caused the tests on main to fail. Should be fixed now

[janosh]

thanks @matthewkuner for having another go at it!