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Tests: bump SSSP version to 1.3 and update regression (#65)
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As aiida-quantumespresso v4.5, the default version for SSSP in protocol
has been bumped to SSSP/1.3/PBEsol/efficiency. Moreover, additional
inputs now appear by default in testing, such as the missing
`max_iterations`. We follow by simply updating the tests accordingly.
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bastonero authored Feb 13, 2024
1 parent 31ae4e9 commit d15a21f
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Showing 2 changed files with 5 additions and 1 deletion.
2 changes: 1 addition & 1 deletion tests/conftest.py
Original file line number Diff line number Diff line change
Expand Up @@ -168,7 +168,7 @@ def sssp(aiida_profile, generate_upf_data):
'cutoff_rho': 240.0,
}

label = 'SSSP/1.2/PBEsol/efficiency'
label = 'SSSP/1.3/PBEsol/efficiency'
family = SsspFamily.create_from_folder(dirpath, label)

family.set_cutoffs(cutoffs, stringency, unit='Ry')
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4 changes: 4 additions & 0 deletions tests/workflows/protocols/test_hubbard/test_default.yml
Original file line number Diff line number Diff line change
Expand Up @@ -26,13 +26,15 @@ relax:
base:
kpoints_distance: 0.15
kpoints_force_parity: false
max_iterations: 5
pw:
code: test.quantumespresso.pw@localhost
metadata:
options:
max_wallclock_seconds: 43200
resources:
num_machines: 1
num_mpiprocs_per_machine: 1
withmpi: true
parameters:
CELL:
Expand Down Expand Up @@ -65,13 +67,15 @@ relax:
scf:
kpoints_distance: 0.4
kpoints_force_parity: false
max_iterations: 5
pw:
code: test.quantumespresso.pw@localhost
metadata:
options:
max_wallclock_seconds: 43200
resources:
num_machines: 1
num_mpiprocs_per_machine: 1
withmpi: true
parameters:
CONTROL:
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