Install SSSP/1.3/PBE/efficiency pseudo using aiida-sssp

aiidateam · Aug 28, 2023 · 80d1341 · 80d1341
1 parent 1cff404
commit 80d1341
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diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -49,6 +49,7 @@ jobs:
         export DOCKERID=`docker run -d aiida_cp2k_test`
         docker exec --tty $DOCKERID wait-for-services
         docker logs $DOCKERID
+        docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'aiida-pseudo install sssp -v 1.3 -x PBE -p efficiency'
         docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /opt/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .'
 
 

diff --git a/examples/single_calculations/example_sirius.py b/examples/single_calculations/example_sirius.py
@@ -98,7 +98,7 @@ def example_sirius(cp2k_code):
     builder.structure = structure
     builder.parameters = parameters
     builder.code = cp2k_code
-    pseudo_family = orm.load_group("SSSP/1.2/PBE/efficiency")
+    pseudo_family = orm.load_group("SSSP/1.3/PBE/efficiency")
     builder.pseudos_upf = pseudo_family.get_pseudos(structure=structure)
     builder.metadata.options.resources = {
         "num_machines": 1,