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Bump default SSSP version in protocol to v1.3
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unkcpz committed Dec 12, 2023
1 parent b9c7517 commit 159fd57
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Showing 3 changed files with 4 additions and 4 deletions.
2 changes: 1 addition & 1 deletion .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -131,7 +131,7 @@ jobs:
run: verdi code create core.code.installed -n --config .github/config/code-ph.yaml --filepath-executable $(which ph.x)

- name: Setup SSSP
run: aiida-pseudo install sssp -v 1.2 -x PBEsol -p efficiency
run: aiida-pseudo install sssp -v 1.3 -x PBEsol -p efficiency

- name: Run test script
run: python .github/scripts/run_documentation_scripts.py
4 changes: 2 additions & 2 deletions src/aiida_quantumespresso/workflows/protocols/pw/base.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ default_inputs:
meta_parameters:
conv_thr_per_atom: 0.2e-9
etot_conv_thr_per_atom: 1.e-5
pseudo_family: 'SSSP/1.2/PBEsol/efficiency'
pseudo_family: 'SSSP/1.3/PBEsol/efficiency'
pw:
metadata:
options:
Expand Down Expand Up @@ -38,7 +38,7 @@ protocols:
meta_parameters:
conv_thr_per_atom: 0.1e-9
etot_conv_thr_per_atom: 0.5e-5
pseudo_family: 'SSSP/1.2/PBEsol/precision'
pseudo_family: 'SSSP/1.3/PBEsol/precision'
pw:
parameters:
CONTROL:
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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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