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Update vasprun.converged_ionic logic when EDIFFG=0 #3765

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Update vasprun.converged_ionic logic when EDIFFG=0 #3765

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2c3a925
add in improved logic to vasprun.converged_ionic to account for cases…
matthewkuner Apr 18, 2024
799c69f
compress new test file
matthewkuner Apr 18, 2024
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pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2024
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fix comment
matthewkuner Apr 18, 2024
f1e9297
add context from @esoteric-ephemera as inline comment
janosh Apr 21, 2024
3d695bd
Update test comment
matthewkuner Apr 21, 2024
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print path to test why file cannot be found
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try removing test file
matthewkuner Apr 23, 2024
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pre-commit-ci[bot] committed Apr 21, 2024

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commit 0ba1b9cfd70fb56d72d552ea30ca751468cab96b
2 changes: 1 addition & 1 deletion tests/io/vasp/test_outputs.py
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Original file line number Diff line number Diff line change
@@ -76,7 +76,7 @@ def test_vasprun_md(self):

def test_vasprun_ediffg_set_to_0(self):
# Test for case where EDIFFG is set to 0.
# This should pass if all ionic steps complete and
# This should pass if all ionic steps complete and
# are electronically converged.
vasp_run = Vasprun(f"{VASP_OUT_DIR}/vasprun.ediffg_set_to_0.xml.gz")
assert len(vasp_run.ionic_steps) == 3
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