Merge branch 'main' into fix_627_scaling_spectra

.github/workflows/ci.yml

@@ -20,6 +20,7 @@ jobs:
             matrix:
                 tag: [latest]
                 python-version: ['3.9', '3.10']
+                aiida-core-version: [2.3, 2.5]
             fail-fast: false
 
         runs-on: ubuntu-latest
@@ -46,7 +47,7 @@ jobs:
                       **/pyproject.toml
                       **/requirements*.txt
             - name: Install package
-              run: pip install -e .[dev]
+              run: pip install -e .[dev] aiida-core==${{ matrix.aiida-core-version }}
 
             - name: Run pytest
               run: pytest -v tests --cov

setup.cfg

@@ -26,7 +26,7 @@ packages = find:
 install_requires =
     aiida-core~=2.2,<3
     Jinja2~=3.0
-    aiida-quantumespresso~=4.4.0
+    aiida-quantumespresso~=4.4
     aiidalab-widgets-base[optimade]~=2.2.0a0
     aiida-pseudo~=1.4
     filelock~=3.8

tests/test_submit_qe_workchain.py

@@ -14,13 +14,12 @@ def test_create_builder_default(
     app = submit_app_generator(properties=["bands", "pdos"])
     submit_step = app.submit_step
 
-    builder = submit_step._create_builder()
-
-    # check and validate the builder
-    got = builder_to_readable_dict(builder)
-
-    # regression test
-    data_regression.check(got)
+    submit_step._create_builder()
+    # since uuid is specific to each run, we remove it from the output
+    ui_parameters = remove_uuid_fields(submit_step.ui_parameters)
+    # regression test for the parameters generated by the app
+    # this parameters are passed to the workchain
+    data_regression.check(ui_parameters)
 
 
 @pytest.mark.usefixtures("sssp")
@@ -121,3 +120,35 @@ def builder_to_readable_dict(builder):
             readable_dict[k] = v
 
     return readable_dict
+
+
+def remove_uuid_fields(data):
+    """
+    Recursively remove fields that contain UUID values from a dictionary.
+
+    :param data: The dictionary to process.
+    :return: The dictionary with UUID fields removed.
+    """
+    import re
+
+    # Define a UUID pattern
+    uuid_pattern = re.compile(
+        r"[0-9a-f]{8}-[0-9a-f]{4}-[1-5][0-9a-f]{3}-[89ab][0-9a-f]{3}-[0-9a-f]{12}", re.I
+    )
+
+    if isinstance(data, dict):
+        new_dict = {}
+        for key, value in data.items():
+            # If the value matches the UUID pattern, skip adding it to the new dictionary
+            if isinstance(value, str) and uuid_pattern.match(value):
+                continue
+            # Otherwise, process the value recursively and add it to the new dictionary
+            else:
+                new_dict[key] = remove_uuid_fields(value)
+        return new_dict
+    elif isinstance(data, list):
+        # Process each item in the list recursively
+        return [remove_uuid_fields(item) for item in data]
+    else:
+        # Return the value unchanged if it's not a dictionary or list
+        return data

tests/test_submit_qe_workchain/test_create_builder_default.yml

@@ -1,173 +1,34 @@
+advanced:
+  clean_workdir: false
+  initial_magnetic_moments: null
+  kpoints_distance: 0.12
+  pseudo_family: SSSP/1.3/PBEsol/efficiency
+  pw:
+    parameters:
+      SYSTEM:
+        degauss: 0.015
+        ecutrho: 240.0
+        ecutwfc: 30.0
+        smearing: methfessel-paxton
+        tot_charge: 0.0
+        vdw_corr: none
+    pseudos: {}
 bands:
-  bands:
-    pw:
-      parallelization:
-        npool: 1
-      parameters:
-        CONTROL:
-          calculation: bands
-          etot_conv_thr: 2.0e-05
-          forc_conv_thr: 0.0001
-          restart_mode: from_scratch
-          tprnfor: true
-          tstress: true
-        ELECTRONS:
-          conv_thr: 4.0e-10
-          diago_full_acc: true
-          diagonalization: paro
-          electron_maxstep: 80
-          mixing_beta: 0.4
-          startingpot: file
-        SYSTEM:
-          degauss: 0.01
-          ecutrho: 240.0
-          ecutwfc: 30.0
-          nosym: false
-          occupations: smearing
-          smearing: cold
-          tot_charge: 0.0
-          vdw_corr: none
-      pseudos:
-        Si: Si.upf
-  bands_kpoints_distance: 0.025
-  nbands_factor: 3.0
-  scf:
-    kpoints_distance: 0.12
-    kpoints_force_parity: false
-    pw:
-      parallelization:
-        npool: 1
-      parameters:
-        CONTROL:
-          calculation: scf
-          etot_conv_thr: 2.0e-05
-          forc_conv_thr: 0.0001
-          tprnfor: true
-          tstress: true
-        ELECTRONS:
-          conv_thr: 4.0e-10
-          electron_maxstep: 80
-          mixing_beta: 0.4
-        SYSTEM:
-          degauss: 0.015
-          ecutrho: 240.0
-          ecutwfc: 30.0
-          nosym: false
-          occupations: smearing
-          smearing: methfessel-paxton
-          tot_charge: 0.0
-          vdw_corr: none
-      pseudos:
-        Si: Si.upf
-clean_workdir: false
+  kpath_2d: hexagonal
+codes:
+  xspectra: null
 pdos:
-  dos:
-    parameters:
-      DOS:
-        DeltaE: 0.02
-  nscf:
-    kpoints_distance: 0.1
-    kpoints_force_parity: false
-    pw:
-      parallelization:
-        npool: 1
-      parameters:
-        CONTROL:
-          calculation: nscf
-          etot_conv_thr: 2.0e-05
-          forc_conv_thr: 0.0001
-          restart_mode: from_scratch
-          tprnfor: true
-          tstress: true
-        ELECTRONS:
-          conv_thr: 4.0e-10
-          electron_maxstep: 80
-          mixing_beta: 0.4
-        SYSTEM:
-          ecutrho: 240.0
-          ecutwfc: 30.0
-          nosym: true
-          occupations: tetrahedra
-          tot_charge: 0.0
-          vdw_corr: none
-      pseudos:
-        Si: Si.upf
-  projwfc:
-    parameters:
-      PROJWFC:
-        DeltaE: 0.02
-    settings:
-      cmdline:
-      - -nk
-      - '1'
-  scf:
-    kpoints_distance: 0.12
-    kpoints_force_parity: false
-    pw:
-      parallelization:
-        npool: 1
-      parameters:
-        CONTROL:
-          calculation: scf
-          etot_conv_thr: 2.0e-05
-          forc_conv_thr: 0.0001
-          restart_mode: from_scratch
-          tprnfor: true
-          tstress: true
-        ELECTRONS:
-          conv_thr: 4.0e-10
-          electron_maxstep: 80
-          mixing_beta: 0.4
-        SYSTEM:
-          degauss: 0.015
-          ecutrho: 240.0
-          ecutwfc: 30.0
-          nosym: false
-          occupations: smearing
-          smearing: methfessel-paxton
-          tot_charge: 0.0
-          vdw_corr: none
-      pseudos:
-        Si: Si.upf
-properties:
-- bands
-- pdos
-- relax
-relax:
-  base:
-    kpoints_distance: 0.12
-    kpoints_force_parity: false
-    pw:
-      parallelization:
-        npool: 1
-      parameters:
-        CELL:
-          cell_dofree: all
-          press_conv_thr: 0.5
-        CONTROL:
-          calculation: vc-relax
-          etot_conv_thr: 2.0e-05
-          forc_conv_thr: 0.0001
-          tprnfor: true
-          tstress: true
-        ELECTRONS:
-          conv_thr: 4.0e-10
-          electron_maxstep: 80
-          mixing_beta: 0.4
-        SYSTEM:
-          degauss: 0.015
-          ecutrho: 240.0
-          ecutwfc: 30.0
-          nosym: false
-          occupations: smearing
-          smearing: methfessel-paxton
-          tot_charge: 0.0
-          vdw_corr: none
-      pseudos:
-        Si: Si.upf
-  base_final_scf:
-    pw:
-      pseudos: {}
-  max_meta_convergence_iterations: 5
-  meta_convergence: true
-  volume_convergence: 0.02
+  nscf_kpoints_distance: 0.1
+resources:
+  npools: 1
+  num_machines: 1
+  num_mpiprocs_per_machine: 2
+workchain:
+  electronic_type: metal
+  properties:
+  - bands
+  - pdos
+  - relax
+  protocol: moderate
+  relax_type: positions_cell
+  spin_type: none