Merge pull request #173 from JuDFTteam/pre-commit-ci-update-config

[pre-commit.ci] pre-commit autoupdate

.github/workflows/ci.yml

@@ -88,34 +88,45 @@ jobs:
     strategy:
       matrix:
         python-version: ["3.8", "3.9", "3.10"]
-        aiida: [{version: 'aiida-core==2.0.1', name: '2.0.1'},{version: 'aiida-core==2.1.2', name: '2.1.2'}]
+        aiida: [{version: 'aiida-core==2.0.1', name: '2.0.1'},{version: 'aiida-core==2.3.0', name: '2.3.0'}]
         masci-tools: [{version: 'masci-tools', name: 'stable'}]
         bokeh-version: ['bokeh==3.0.3']
         mpl-version: ['matplotlib==3.6.3']
+        add-name: ['']
         allowed-to-fail: [false]
         include:
+          - python-version: "3.11"
+            aiida: {version: 'aiida-core==2.3.0', name: '2.3.0'}
+            masci-tools: {version: 'masci-tools', name: 'stable'}
+            bokeh-version: 'bokeh==3.0.3'
+            mpl-version: 'matplotlib==3.6.3'
+            add-name: ''
+            allowed-to-fail: false
           - python-version: 3.9
             aiida: {version: 'git+https://github.com/aiidateam/aiida-core.git@main', name: 'latest'}
             masci-tools: {version: 'masci-tools', name: 'stable'}
             bokeh-version: 'bokeh==3.0.3'
             mpl-version: 'matplotlib==3.6.3'
+            add-name: ''
             allowed-to-fail: true
           - python-version: 3.9
             aiida: {version: 'aiida-core==2.0.1', name: '2.0.1'}
             masci-tools: {version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: 'develop'}
             bokeh-version: 'bokeh==3.0.3'
             mpl-version: 'matplotlib==3.6.3'
+            add-name: ''
             allowed-to-fail: true
           - python-version: 3.9
             aiida: {version: 'aiida-core==2.0.1', name: '2.0.1'}
             masci-tools: {version: 'masci-tools', name: 'stable'}
             bokeh-version: 'bokeh'
             mpl-version: 'matplotlib'
+            add-name: '-latest-bokeh/mpl'
             allowed-to-fail: true
 
       fail-fast: false
 
-    name: tests-python-${{ matrix.python-version }}-aiida-${{ matrix.aiida.name }}-masci-${{ matrix.masci-tools.name }}
+    name: ${{ matrix.python-version }}-aiida-${{ matrix.aiida.name }}-masci-${{ matrix.masci-tools.name }}${{ matrix.add-name }}
     continue-on-error: ${{ matrix.allowed-to-fail }}
 
     services:

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ ci:
 
 repos:
 -   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.1.0
+    rev: v4.4.0
     hooks:
     - id: double-quote-string-fixer
       types: [python]
@@ -15,8 +15,8 @@ repos:
     - id: trailing-whitespace
       types: [python]
 
-- repo: https://github.com/pre-commit/mirrors-yapf
-  rev: v0.32.0
+- repo: https://github.com/google/yapf
+  rev: v0.33.0
   hooks:
   - id: yapf
     name: yapf
@@ -29,7 +29,7 @@ repos:
     additional_dependencies: ['toml']
 
 - repo: https://github.com/ikamensh/flynt/
-  rev: '0.76'
+  rev: '0.78'
   hooks:
   -   id: flynt
       args: [
@@ -38,7 +38,7 @@ repos:
       ]
 
 -   repo: https://github.com/asottile/pyupgrade
-    rev: v2.31.1
+    rev: v3.3.2
     hooks:
     -   id: pyupgrade
         args: [

.readthedocs.yml

@@ -21,4 +21,4 @@ python:
 build:
   os: ubuntu-20.04
   tools:
-    python: "3.10"
+    python: "3.10"

aiida_fleur/tools/StructureData_util.py

@@ -1474,7 +1474,7 @@ def adjust_sym_film_relaxation(structure,
     structure = sort_atoms_z_value(structure)
 
     suggestion = deepcopy(suggestion)
-    if not (ILD is None):
+    if ILD is not None:
         ILD = deepcopy(ILD)
     if scale_as:
         norm = suggestion[scale_as][scale_as]
@@ -1542,12 +1542,12 @@ def suggest_distance_to_previous(num_layer):
             rebuilt_structure.append_atom(symbols=atom[1], position=(atom[0][0], atom[0][1], atom[0][2]), name=atom[1])
 
     prev_distance = 0
-    if ILD!=None:
-        if len(ILD.keys())>0:
-    #Init Counting
-            keyILD=list(ILD)#List of keys
+    if ILD is not None:
+        if len(ILD.keys()) > 0:
+            #Init Counting
+            keyILD = list(ILD)  #List of keys
     else:
-        keyILD=0
+        keyILD = 0
     #Now iterate over all other layers
     for i, layer in enumerate(sorted_layers[1:]):
         layer_copy = deepcopy(layer)
@@ -1562,12 +1562,13 @@ def suggest_distance_to_previous(num_layer):
         prev_distance = max(add_distance1, add_distance2)
 
         if i == len(sorted_layers) - 2 and last_layer_factor:
-            if ILD is None: prev_distance = prev_distance * last_layer_factor  # last layer should be closer
+            if ILD is None:
+                prev_distance = prev_distance * last_layer_factor  # last layer should be closer
 
         prev_layer_z = max(x.position[2] for x in rebuilt_structure.sites)
 
         for atom in layer_copy:
-            if ILD==None:
+            if ILD is None:
                 atom[0][2] = prev_layer_z + prev_distance
             else:
                 if ILD[keyILD[i]] == 0.0:

aiida_fleur/workflows/create_magnetic_film.py

@@ -274,14 +274,14 @@ def prepare_relax(self):
             # print(eos_output.get_dict())
             scaling_param = eos_output.get_dict()['scaling_gs']
             if 'interlayer_dist' in self.inputs:
-                ild=self.inputs.interlayer_dist
+                ild = self.inputs.interlayer_dist
             else:
-                ild=None
+                ild = None
             out_create_structure = create_film_to_relax(wf_dict_node=Dict(dict=self.ctx.wf_dict),
                                                         scaling_parameter=Float(scaling_param),
                                                         suggestion_node=self.inputs.distance_suggestion,
                                                         ild=ild)
-            
+
             inputs.scf.structure = out_create_structure['structure']
             substrate = out_create_structure['substrate']
             # TODO: error handling might be needed
@@ -451,18 +451,20 @@ def create_film_to_relax(wf_dict_node, scaling_parameter, suggestion_node, ild=N
                                            decimals=decimals)
 
     bond_length = find_min_distance_unary_structure(tmp_substrate)
-    if ild==None:
-        ILD=None
+    if ild is None:
+        ILD = None
     else:
         ILD = ild.get_dict()
     suggestion = suggestion_node.get_dict()
 
     if adjustment_needed:
         if has_z_reflection(structure):
-            if not (ild is None): 
-                structure = adjust_sym_film_relaxation(structure, suggestion, host_symbol, bond_length, last_layer_factor,ILD)
-            else: 
-                structure = adjust_sym_film_relaxation(structure, suggestion, host_symbol, bond_length, last_layer_factor)
+            if ild is not None:
+                structure = adjust_sym_film_relaxation(structure, suggestion, host_symbol, bond_length,
+                                                       last_layer_factor, ILD)
+            else:
+                structure = adjust_sym_film_relaxation(structure, suggestion, host_symbol, bond_length,
+                                                       last_layer_factor)
             sym_film = True
         else:
             structure = adjust_film_relaxation(structure, suggestion, host_symbol, bond_length, last_layer_factor,

aiida_fleur/workflows/orbcontrol.py

@@ -1000,8 +1000,8 @@ def return_results(self):
                 converged_minimum_energy = np.nanmin(energy[converged_mask])
                 if len(energy[non_converged_mask]) != 0:
                     if np.nanmin(energy[non_converged_mask]) < converged_minimum_energy:
-                        lower_non_converged = np.array(non_converged_configs)[
-                            energy[non_converged_mask] < converged_minimum_energy]
+                        lower_non_converged = np.array(non_converged_configs)[energy[non_converged_mask] <
+                                                                              converged_minimum_energy]
                         out['warnings'].extend(f"Configuration 'Relaxed_{index}' did not converge "
                                                'but is lower in energy than the lowest converged configuration'
                                                for index in lower_non_converged)

pyproject.toml

@@ -17,6 +17,7 @@ classifiers = [
             "Programming Language :: Python :: 3.8",
             "Programming Language :: Python :: 3.9",
             "Programming Language :: Python :: 3.10",
+            "Programming Language :: Python :: 3.11",
             "Environment :: Plugins",
             "Intended Audience :: Science/Research",
             "Topic :: Scientific/Engineering :: Physics",

tests/.aiida-testing-config.yml

@@ -5,3 +5,4 @@ archive_cache:
     ignore:
         calcjob_attributes: 
             - environment_variables_double_quotes
+            - metadata_inputs

tests/tools/test_StructureData_util.py

@@ -991,8 +991,8 @@ def test_create_slap(generate_structure):
     film_struc = create_slap(structure, [1, 1, 1], 2)
     cell_should = [[3.839589821842953, 0.0, 2.351070692679364e-16],
                    [1.9197949109214756, 3.3251823258281643, 2.351070692679364e-16], [0.0, 0.0, 9.405035885099004]]
-    sites_should = [(3.839589821842953, 2.216788217218776, 3.135011961699669), (0.0, 0.0, 0.0),
-                    (1.9197949109214758, 1.1083941086093878, 6.270023923399337)]
+    sites_should = [(0.0, 0.0, 0.0), (1.9197949109214758, 1.1083941086093878, 3.135011961699669),
+                    (3.8395898218429525, 2.216788217218776, 6.270023923399337)]
     # since this depends on pymatgen we round here the last digits.
     assert (np.round(film_struc.cell, 8) == np.round(cell_should, 8)).all()
     assert (np.round(film_struc.sites[0].position, 8) == np.round(sites_should[0], 8)).all()

tests/tools/test_common_fleur_wf.py

@@ -199,7 +199,7 @@ def test_test_and_get_codenode_inpgen(fixture_code):
         test_and_get_codenode(code, nonexpected)
     assert str(msg.value) == ('Expected Code of type fleur.fleur. Got: fleur.inpgen\n'
                               'Valid labels for a fleur.fleur executable are:\n'
-                              '* fleur_test@localhost-test')
+                              f'* {code_fleur.full_label}')
 
     with pytest.raises(ValueError) as msg:
         test_and_get_codenode(code, not_existing)
@@ -336,7 +336,7 @@ def test_performance_extract_calcs(fixture_localhost, generate_calc_job_node):
         'walltime_sec_per_it': [3.909090909090909],
         'n_iterations_total': [11],
         'density_distance': [0.0682602474],
-        'computer': ['localhost-test'],
+        'computer': [fixture_localhost.label],
         'n_atoms': [4],
         'kmax': [4.2],
         'cost': [75866.11200000001],