From b042197f641d43c9f8677e23c55a3deae3dbb023 Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Tue, 12 Dec 2023 21:50:51 +0100 Subject: [PATCH 1/3] Bump default SSSP version in protocol to v1.3 --- .github/workflows/ci.yml | 2 +- src/aiida_quantumespresso/workflows/protocols/pw/base.yaml | 4 ++-- tests/conftest.py | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index cd4ee7d20..1417cc429 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -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 diff --git a/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml b/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml index b8f93db1c..ac623747a 100644 --- a/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml +++ b/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml @@ -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: @@ -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: diff --git a/tests/conftest.py b/tests/conftest.py index d28422aa7..6bd1957ea 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -171,7 +171,7 @@ 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') From fe89278ec97f1c905b69e629ad28c135d044ef02 Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Tue, 12 Dec 2023 22:03:38 +0100 Subject: [PATCH 2/3] Update installation docs to match default SSSP --- docs/source/howto/calculations/pw.md | 4 ++-- docs/source/installation/index.md | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/source/howto/calculations/pw.md b/docs/source/howto/calculations/pw.md index 1947a93fe..6f8b71f77 100644 --- a/docs/source/howto/calculations/pw.md +++ b/docs/source/howto/calculations/pw.md @@ -207,7 +207,7 @@ from ase.build import bulk from aiida.orm import StructureData, load_code, load_group # Load the pseudopotential family whose pseudos to use -family = load_group('SSSP/1.1/PBE/effiency') +family = load_group('SSSP/1.3/PBEsol/effiency') structure = StructureData(ase=bulk('GaAs', 'fcc', 5.4)) builder = load_code('pw').get_builder() @@ -226,7 +226,7 @@ from ase.build import bulk from aiida.orm import StructureData, load_code, load_group # Load the pseudopotential family whose pseudos to use -family = load_group('SSSP/1.1/PBE/effiency') +family = load_group('SSSP/1.3/PBEsol/effiency') structure = StructureData(ase=bulk('GaAs', 'fcc', 5.4)) builder = load_code('pw').get_builder() diff --git a/docs/source/installation/index.md b/docs/source/installation/index.md index 0efba8ad6..468944396 100644 --- a/docs/source/installation/index.md +++ b/docs/source/installation/index.md @@ -212,10 +212,10 @@ $ pip install aiida-pseudo ``` At a minimum, at least one pseudo potential family should be installed. -We recommend using the [SSSP] with the PBEsol functional: +We recommend using the [SSSP] v1.3 with the PBEsol functional: ```console -$ aiida-pseudo install sssp -x PBEsol +$ aiida-pseudo install sssp -v 1.3 -x PBEsol ``` For more detailed information on installing other pseudo potential families, please refer to the documentation of [aiida-pseudo]. From b910d3c52607b0c57e2db1bece187d78e99866f6 Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Tue, 12 Dec 2023 22:57:01 +0100 Subject: [PATCH 3/3] Bump `aiida-pseudo` version to `~=1.1` --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 61e440de5..0433277e6 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -23,7 +23,7 @@ keywords = ['aiida', 'workflows'] requires-python = '>=3.8' dependencies = [ 'aiida_core[atomic_tools]~=2.3', - 'aiida-pseudo~=1.0', + 'aiida-pseudo~=1.1', 'click~=8.0', 'importlib_resources', 'jsonschema',