Skip to content

Commit 135b4b8

Browse files
committed
fix phonon tests
1 parent d38de42 commit 135b4b8

File tree

1 file changed

+4
-0
lines changed

1 file changed

+4
-0
lines changed

tests/vasp/flows/test_phonons.py

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -258,6 +258,7 @@ def test_phonon_wf_vasp_only_displacements_kpath(
258258
kpath_scheme=kpath_scheme,
259259
generate_frequencies_eigenvectors_kwargs={"tstep": 100},
260260
create_thermal_displacements=True,
261+
store_force_constants=True
261262
).make(si_structure)
262263

263264
# run the flow or job and ensure that it finished running successfully
@@ -356,6 +357,7 @@ def test_phonon_wf_vasp_only_displacements_add_inputs_raises(
356357
use_symmetrized_structure="primitive",
357358
generate_frequencies_eigenvectors_kwargs={"tstep": 100},
358359
create_thermal_displacements=True,
360+
store_force_constants=True,
359361
).make(
360362
structure=si_structure,
361363
total_dft_energy_per_formula_unit=total_dft_energy_per_formula_unit,
@@ -397,6 +399,7 @@ def test_phonon_wf_vasp_only_displacements_add_inputs(
397399
use_symmetrized_structure="primitive",
398400
generate_frequencies_eigenvectors_kwargs={"tstep": 100},
399401
create_thermal_displacements=True,
402+
store_force_constants=True
400403
).make(
401404
structure=si_structure,
402405
total_dft_energy_per_formula_unit=total_dft_energy_per_formula_unit,
@@ -595,6 +598,7 @@ def test_phonon_wf_vasp_all_steps(mock_vasp, clean_dir, si_structure: Structure)
595598
use_symmetrized_structure=None,
596599
generate_frequencies_eigenvectors_kwargs={"tstep": 100},
597600
create_thermal_displacements=True,
601+
store_force_constants=True,
598602
).make(si_structure)
599603

600604
# run the flow or job and ensure that it finished running successfully

0 commit comments

Comments
 (0)