Hi,
I am trying to repeat the magnetic calculation with aiida_quantumespreeso.
https://aiida-quantumespresso.readthedocs.io/en/latest/tutorials/magnetism.html
The program failed at this step:
from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
results = create_magnetic_configuration(structure, [-2, 2])
It says
ModuleNotFoundError: No module named ‘aiida_quantumespresso.calculations.functions.create_magnetic_configuration’
Also if I type the sentences, the modules can not be auto detected by pressing ‘tab’. It can just automatically find something like "aiida_quantumespresso.calculations.functions.create_kpoints_from_distance "
Did I miss anything when installing the software package?
The total jupyterpy record is here
+*In[1]:*+
[source, ipython3]
----
from aiida import orm, load_profile
load_profile()
----
+*Out[1]:*+
----Profile<uuid='c633e7bf80b9436ba2a73f137476acfe' name='quicksetup'>----
+*In[4]:*+
[source, ipython3]
----
from ase.build import bulk
structure = orm.StructureData(ase=bulk('Co', 'hcp', 2.5, 4.06))
#pw_code = orm.load_code('qe-7.2-pw@localhost')
pw_code = orm.load_code('pw@localhost')
----
+*In[12]:*+
[source, ipython3]
----
from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
builder = PwBaseWorkChain.get_builder_from_protocol(
structure=structure,
code=pw_code,
protocol='fast'
# pseudo_family = load_group('SSSP/1.3/PBE/efficiency')
# pseudo_family = 'SSSP/1.3/PBE/efficiency'
)
----
+*In[13]:*+
[source, ipython3]
----
parameters = builder.pw.parameters.get_dict()
parameters['SYSTEM']['nspin'] = 2
parameters['SYSTEM']['starting_magnetization'] = {'Co': 1}
builder.pw.parameters = orm.Dict(parameters)
----
+*In[14]:*+
[source, ipython3]
----
from aiida.engine import run_get_node
results, pwbase_node = run_get_node(builder)
----
+*Out[14]:*+
----
02/04/2024 11:09:35 AM <118424> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [362|PwBaseWorkChain|run_process]: launching PwCalculation<367> iteration #1
02/04/2024 11:10:03 AM <118424> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [362|PwBaseWorkChain|results]: work chain completed after 1 iterations
02/04/2024 11:10:03 AM <118424> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [362|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
----
+*In[15]:*+
[source, ipython3]
----
results['output_parameters'].get_dict()['total_magnetization']
----
+*Out[15]:*+
----3.36----
+*In[17]:*+
[source, ipython3]
----
#Using the SpinType
from aiida_quantumespresso.common.types import SpinType
builder = PwBaseWorkChain.get_builder_from_protocol(
structure=structure,
code=pw_code,
protocol='fast',
spin_type=SpinType.COLLINEAR
)
----
+*In[18]:*+
[source, ipython3]
----
builder.pw.parameters.get_dict()['SYSTEM']['starting_magnetization']
----
+*Out[18]:*+
----{'Co': 0.29411764705882354}----
+*In[19]:*+
[source, ipython3]
----
results, pwbase_node = run_get_node(builder)
----
+*Out[19]:*+
----
02/12/2024 10:00:32 AM <118424> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [378|PwBaseWorkChain|run_process]: launching PwCalculation<383> iteration #1
02/12/2024 10:00:56 AM <118424> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [378|PwBaseWorkChain|results]: work chain completed after 1 iterations
02/12/2024 10:00:56 AM <118424> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [378|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
----
+*In[20]:*+
[source, ipython3]
----
results['output_parameters'].get_dict()['total_magnetization']
----
+*Out[20]:*+
----3.36----
+*In[21]:*+
[source, ipython3]
----
structure.sites
----
+*Out[21]:*+
----[<Site: kind name 'Co' @ 0.0,0.0,0.0>,
<Site: kind name 'Co' @ -2.7755575615629e-17,1.4433756729741,2.03>]----
+*In[26]:*+
[source, ipython3]
----
#from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
#from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
results = create_magnetic_configuration(structure, [-2, 2])
----
+*Out[26]:*+
----
---------------------------------------------------------------------------
ModuleNotFoundError Traceback (most recent call last)
Cell In[26], line 2
1 #from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
----> 2 from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
3 #from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
4 results = create_magnetic_configuration(structure, [-2, 2])
ModuleNotFoundError: No module named 'aiida_quantumespresso.calculations.functions.create_magnetic_configuration'
----
+*In[27]:*+
[source, ipython3]
----
from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
results = create_magnetic_configuration(structure, [-2, 2])
----
+*Out[27]:*+
----
---------------------------------------------------------------------------
ModuleNotFoundError Traceback (most recent call last)
Cell In[27], line 1
----> 1 from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
3 results = create_magnetic_configuration(structure, [-2, 2])
ModuleNotFoundError: No module named 'aiida_quantumespresso.calculations.functions.create_magnetic_configuration'
----
+*In[ ]:*+
[source, ipython3]
----
----
+*In[ ]:*+
[source, ipython3]
----
----
Many thanks for that.
Sincerely,
Dr. Guoyu Yang
Lecturer
Jimei Univ, School of Science, Digital Fujian Big Data Modeling and Intelligent Computing Institute
185 Yinjiang Rd.,
Jimei District, Xiamen,361021
Fujian, China
E-mail: 201961000100@jmu.edu.cn