Add further tweaking for more recent AiiDA versions

aiida_crystal_dft/data/basis.py

@@ -33,7 +33,7 @@ class CrystalBasisData(Dict):
     @property
     def md5(self):
         """ md5 hash of the basis set """
-        return self.get_attribute('md5', default=None)
+        return self.base.attributes.get('md5', default=None)
 
     @property
     def element(self):
@@ -124,7 +124,7 @@ def store(self):
         md5_hash = md5(self.get_dict())
         if self.from_md5(md5_hash):
             raise UniquenessError("Basis with MD5 hash {} has already found in the database!".format(md5_hash))
-        self.set_attribute("md5", md5_hash)
+        self.base.attributes.set("md5", md5_hash)
         return super(CrystalBasisData, self).store()
 
     def _get_occupations(self):

aiida_crystal_dft/data/basis_family.py

@@ -72,7 +72,7 @@ def get_or_create(cls, name, basis_sets=None):
 
     def add(self, basis_sets):
         """Adds basis sets to family"""
-        group, group_created = Group.objects.get_or_create(label=self.name,
+        group, group_created = Group.collection.get_or_create(label=self.name,
                                                            type_string=BASIS_FAMILY_TYPE,
                                                            user=get_automatic_user())
         # validate basis sets
@@ -104,18 +104,18 @@ def get_basis(self, element):
 
     @property
     def group(self):
-        _group, _ = Group.objects.get_or_create(label=self.name,
+        _group, _ = Group.collection.get_or_create(label=self.name,
                                                 type_string=BASIS_FAMILY_TYPE,
                                                 user=get_automatic_user())
         return _group
 
     @property
     def name(self):
-        return self.get_attribute("name", default=None)
+        return self.base.attributes.get("name", default=None)
 
     @name.setter
     def name(self, value):
-        self.set_attribute("name", value)
+        self.base.attributes.set("name", value)
 
     def set_name(self, name):
         # check name for this instance
@@ -238,7 +238,7 @@ def get_families(cls, filter_elements=None, user=None):
         group_query_params = {"type_string": BASIS_FAMILY_TYPE}
         if user is not None:
             group_query_params['user'] = user
-        basis_groups = Group.objects.find(filters=group_query_params)
+        basis_groups = Group.collection.find(filters=group_query_params)
         predefined_bases = [b for b in cls._get() if b.predefined]
         if isinstance(filter_elements, str):
             filter_elements = [filter_elements]

aiida_crystal_dft/tests/fixtures/calculations.py

@@ -74,8 +74,8 @@ def get_calcnode(files=None, prefix="mgo_sto3g"):
         process_type = 'aiida.calculations:{}'.format('crystal_dft.serial')
         node = CalcJobNode(computer=aiida_localhost, process_type=process_type)
         node.set_process_label('CrystalSerialCalculation')
-        node.set_attribute('input_filename', 'INPUT')
-        node.set_attribute('output_filename', 'crystal.out')
+        node.base.attributes.set('input_filename', 'INPUT')
+        node.base.attributes.set('output_filename', 'crystal.out')
         node.set_option('resources', {'num_machines': 1, 'num_mpiprocs_per_machine': 1})
         node.add_incoming(crystal_calc_inputs.code, link_type=LinkType.INPUT_CALC, link_label='code')
         # store inputs
@@ -120,9 +120,9 @@ def get_calcnode(files=None):
         node = CalcJobNode(computer=aiida_localhost, process_type=process_type)
         node.set_process_label('PropertiesCalculation')
         node.set_option('resources', {'num_machines': 1, 'num_mpiprocs_per_machine': 1})
-        node.set_attribute('input_filename', 'INPUT')
-        node.set_attribute('output_filename', '_scheduler-stderr.txt')
-        node.set_attribute('error_filename', '_scheduler-stderr.txt')
+        node.base.attributes.set('input_filename', 'INPUT')
+        node.base.attributes.set('output_filename', '_scheduler-stderr.txt')
+        node.base.attributes.set('error_filename', '_scheduler-stderr.txt')
         # store inputs
         for calc_input in ("parameters", "wavefunction"):
             properties_calc_inputs[calc_input].store()

aiida_crystal_dft/tests/utils.py

@@ -6,7 +6,7 @@
 
 def get_current_user():
     """Returns the current AiiDA user"""
-    return User.objects.get_default()
+    return User.collection.get_default()
 
 
 def get_authinfo(computer):

aiida_crystal_dft/utils/__init__.py

@@ -44,7 +44,7 @@ def get_data_class(data_type):
 
 def get_automatic_user():
     from aiida.orm import User
-    return User.objects.get_default()
+    return User.collection.get_default()
 
 
 def recursive_update(d, u):

pyproject.toml

@@ -32,8 +32,8 @@ requires-python = ">=3.8"
 dependencies = [
     "numpy >= 1.17.5",
     "scipy >= 1.2.1",
-    "aiida-core >= 2.0.2",
-    "pycrystal >= 1.0.10",
+    "aiida-core >= 2.5.1",
+    "pycrystal >= 1.0.16",
     "mpds_client >= 0.24",
     "pyparsing > 2.3.1",
     "ase >= 3.19",