Merge pull request #15 from JuDFTteam/support/aiida-2.X

Support/aiida 2.x

.github/workflows/ci.yml

@@ -8,9 +8,29 @@ jobs:
     runs-on: ubuntu-latest
     timeout-minutes: 30
     strategy:
+      fail-fast: false
       matrix:
-        python-version: [3.8]
+        python-version: ["3.7", "3.8", "3.9", "3.10"]
+        aiida: [{version: 'aiida-core==1.6.8', name: '1.6.8'}, {version: 'aiida-core==2.0.1', name: '2.0.1'}]
+        masci-tools: [{version: 'masci-tools', name: ''}]
+        allowed-to-fail: [false]
         backend: ['django']
+        include:
+          # for python 3.9 we also test with the latest aiida-core version and the latest version of masci-tools
+          - python-version: 3.9
+            aiida: {version: 'git+https://github.com/aiidateam/aiida-core.git@main', name: 'latest'}
+            masci-tools: {version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}
+            allowed-to-fail: true
+          - python-version: 3.9
+            aiida: {version: 'aiida-core==1.6.8', name: '1.6.8'}
+            masci-tools: {version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}
+            allowed-to-fail: true
+        exclude:
+          # aiida-core>=2.0 needs at least python 3.8
+          - python-version: 3.7
+            aiida: {version: 'aiida-core==2.0.1', name: '2.0.1'}
+            masci-tools: {version: 'masci-tools', name: ''}
+            allowed-to-fail: false
 
     services:
       postgres:
@@ -42,12 +62,15 @@ jobs:
     - name: Install python dependencies
       run: |
         pip install --upgrade pip
-        pip install -e .[testing]
-        reentry scan -r aiida
+        pip install ${{ matrix.aiida.version }}
+        pip install ${{ matrix.masci-tools.version }}
+        pip install .[testing]
+        pip install reentry
+        reentry scan
+        pip freeze
 
     - name: Run test suite
       env:
-        AIIDA_TEST_BACKEND: ${{ matrix.backend }}
         # show timings of tests
         PYTEST_ADDOPTS: "--durations=0"
       run: py.test --cov aiida_spirit --cov-append .
@@ -70,6 +93,7 @@ jobs:
       run: |
         pip install --upgrade pip
         pip install -e .[docs]
+        pip install reentry
         reentry scan -r aiida
     - name: Build docs
       run: cd docs && make
@@ -87,6 +111,7 @@ jobs:
       run: |
         pip install --upgrade pip
         pip install -e .[pre-commit,docs,testing]
+        pip install reentry
         reentry scan -r aiida
     - name: Run pre-commit
       run: |

aiida_spirit/data/_type_check.py

@@ -61,9 +61,10 @@ def validate_array(key, val, len_check=None, minval=None, maxval=None):
         _ = len(val)
         # convert to numpy array
         val = np.array(val)
-    except TypeError:
+    except TypeError as error:
         raise TypeError(
-            f'Array input {key} is not an array-like object ({val}).')
+            f'Array input {key} is not an array-like object ({val}).'
+        ) from error
 
     # check shape of the array
     if len(val) < 1:

aiida_spirit/parsers.py

@@ -30,7 +30,7 @@ def __init__(self, node):
         :param node: ProcessNode of calculation
         :param type node: :class:`aiida.orm.ProcessNode`
         """
-        super(SpiritParser, self).__init__(node)
+        super(SpiritParser, self).__init__(node)  # pylint: disable=super-with-arguments
         if not issubclass(node.process_class, SpiritCalculation):
             raise exceptions.ParsingError('Can only parse SpiritCalculation')
 

aiida_spirit/tools/helpers.py

@@ -108,10 +108,10 @@ def get_code(entry_point, computer):
 
     try:
         executable = executables[entry_point]
-    except KeyError:
+    except KeyError as error:
         raise KeyError(
             "Entry point '{}' not recognized. Allowed values: {}".format(
-                entry_point, list(executables.keys())))
+                entry_point, list(executables.keys()))) from error
 
     codes = Code.objects.find(filters={'label': executable})  # pylint: disable=no-member
     if codes:

aiida_spirit/tools/spirit_script_builder.py

@@ -85,8 +85,8 @@ def method(self, key):
         """Set Spirit run method (i.e. LLG, MC)"""
         try:
             return self._method_dict[key.lower()]
-        except KeyError:
-            raise ValueError('Invalid method!')
+        except KeyError as error:
+            raise ValueError('Invalid method!') from error
 
     _solver_dict = {
         'depondt': 'simulation.SOLVER_DEPONDT',
@@ -103,8 +103,8 @@ def solver(self, key):
         """Set spirit solver (Depodt, VP, ...)"""
         try:
             return self._solver_dict[key.lower()]
-        except KeyError:
-            raise ValueError('Invalid solver!')
+        except KeyError as error:
+            raise ValueError('Invalid solver!') from error
 
     _module_dict = {
         'configuration': 'configuration',
@@ -119,8 +119,8 @@ def module(self, key):
         """Import the spirit modules"""
         try:
             return self._module_dict[key.lower()]
-        except KeyError:
-            raise ValueError('Invalid module!')
+        except KeyError as error:
+            raise ValueError('Invalid module!') from error
 
     @staticmethod
     def _dict_to_arg_string(dict):  # pylint: disable=redefined-builtin

setup.json

@@ -25,25 +25,24 @@
     "setup_requires": ["reentry"],
     "reentry_register": true,
     "install_requires": [
-        "aiida-core>=1.1.0,<2.0.0",
-        "sqlalchemy<1.4",
+        "aiida-core>=1.1.0,<3.0.0",
         "numpy",
         "pandas",
         "masci-tools"
     ],
     "extras_require": {
         "testing": [
-            "pgtest~=1.3.1",
-            "wheel~=0.31",
+            "pgtest>=1.3.1",
+            "wheel>=0.31",
             "coverage",
-            "pytest~=3.6,<5.0.0",
+            "pytest>=3.6",
             "pytest-cov",
             "spirit"
         ],
         "pre-commit": [
             "astroid<2.5",
-            "pre-commit~=2.2",
-            "pylint~=2.5.0"
+            "pre-commit>=2.2",
+            "pylint>=2.5.0"
         ],
         "docs": [
             "sphinx",