Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Print invalid kpath_scheme, use_symmetrized_structure and list valid ones in PhononMaker error messages #728

Merged
merged 6 commits into from
Feb 18, 2024
Merged

Print invalid kpath_scheme, use_symmetrized_structure and list valid ones in PhononMaker error messages #728

Changes from 1 commit
Commits
Show all changes
6 commits
Select commit Hold shift + click to select a range
dbd7e99
PhononMaker print invalid values and list valid ones in for kpath_sch…
janosh Feb 18, 2024
3775076
fix cclib_calculate() wrong err msg claiming to return None when actu…
janosh Feb 18, 2024
f20c68e
prefer tuple for static sequence literal
janosh Feb 18, 2024
bd9b02a
assert unused ret val distances in test_sort_pos_dist()
janosh Feb 18, 2024
0f326f5
simplify dict construction in lobster read_saved_json(), LobsterTaskD…
janosh Feb 18, 2024
458fa88
update expected ValueError msg in test_phonons.py
janosh Feb 18, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
update expected ValueError msg in test_phonons.py
  • Loading branch information
@janosh
janosh committed Feb 18, 2024
commit 458fa88427ba020230b5b84e831b409cad118292
9 changes: 7 additions & 2 deletions tests/vasp/flows/test_phonons.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -757,7 +757,8 @@ def test_phonon_wf_only_displacements_kpath_raises_no_cell_change(

with pytest.raises(
ValueError,
match="can only use other kpath schemes with the primitive standard structure",
match=f"You can't use {kpath_scheme=} with the primitive standard "
"structure, please use seekpath",
):
PhononMaker(
min_length=3.0,
Expand Down Expand Up @@ -788,7 +789,11 @@ def test_phonon_wf_only_displacements_kpath_raises(mock_vasp, clean_dir, kpath_s

# automatically use fake VASP and write POTCAR.spec during the test
mock_vasp(ref_paths, fake_run_vasp_kwargs)
with pytest.raises(ValueError, match="can only use other kpath schemes with the"):
with pytest.raises(
ValueError,
match=f"You can't use {kpath_scheme=} with the primitive standard "
"structure, please use seekpath",
):
PhononMaker(
min_length=3.0,
bulk_relax_maker=None,
Expand Down
Loading