New workflows crashes

[akvatol]

This script:

from aiida import load_profile
from aiida.engine import submit
from aiida.orm import Dict, Int, List, StructureData, load_code
from aiida_reoptimize.workflows.Optimization.FleurSCF import AdamFleurSCFOptimizer
from ase.spacegroup import crystal

load_profile()

# Setup structure
a = 5.511
c = 7.796

atoms = crystal(
    ["Sr", "Ti", "O", "O"],
    basis=[(0, 0, 0.25), (0.0, 0.5, 0.0), (0.2451, 0.7451, 0), (0, 0.5, 0.25)],
    spacegroup=140,
    cellpar=[a, a, c, 90, 90, 90],
)

optimizer_parameters = {
    "itmax": Int(100),
    "structure": StructureData(ase=atoms),
    "parameters": Dict({
        "algorithm_settings": {
            "learning_rate": 0.05,
            "beta1": 0.5,
            "beta2": 0.999,
            "delta": 0.01
        },
        "initial_parameters": List([a, c]),
        "calculator_parameters": {
            "codes": {
                "inpgen": load_code("inpgen@yascheduler"),
                "fleur": load_code("fleur@yascheduler"),
            },
        },
    }),
}

results = submit(AdamFleurSCFOptimizer, **optimizer_parameters)
print(f"Submitted AdamFleurSCFOptimizer: {results.pk}")

Leads to an error:

# python sto140.py 
function `get_fleurinp_from_folder_data_cf` has invalid type hints: name 'FleurinpData' is not defined
function `get_fleurinp_from_remote_data_cf` has invalid type hints: name 'FleurinpData' is not defined
Traceback (most recent call last):
  File "/data/aiida-reoptimize/sto140.py", line 40, in <module>
    results = submit(AdamFleurSCFOptimizer, **optimizer_parameters)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/engine/launch.py", line 128, in submit
    process_inited = instantiate_process(runner, process, **inputs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/engine/utils.py", line 86, in instantiate_process
    process = process_class(runner=runner, inputs=inputs)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
...
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/nodes.py", line 207, in clean_values
    self.model.attributes = clean_value(self.model.attributes)
                            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/orm/implementation/utils.py", line 102, in clean_value
    return {k: clean_value(v) for k, v in value.items()}
               ^^^^^^^^^^^^^^
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/orm/implementation/utils.py", line 102, in clean_value
    return {k: clean_value(v) for k, v in value.items()}
               ^^^^^^^^^^^^^^
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/orm/implementation/utils.py", line 102, in clean_value
    return {k: clean_value(v) for k, v in value.items()}
               ^^^^^^^^^^^^^^
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/orm/implementation/utils.py", line 115, in clean_value
    return clean_builtin(value)
           ^^^^^^^^^^^^^^^^^^^^
  File "/data/absolidix-backend/app/.venv/lib/python3.12/site-packages/aiida/orm/implementation/utils.py", line 95, in clean_builtin
    raise exceptions.ValidationError(f'type `{type(val)}` is not supported as it is not json-serializable')
aiida.common.exceptions.ValidationError: type `<class 'aiida.orm.nodes.data.code.installed.InstalledCode'>` is not supported as it is not json-serializable

[akvatol]

@blokhin The issue stems from how AiiDA handles input serialization in Dict objects — unlike direct Code node inputs, nested values inside a Dict must be JSON-serializable. To resolve this, use strings like "inpgen@yascheduler" instead; the Evaluator object will handle the rest.

Another potential issue is that your "delta" value may be too large. Keep in mind that "delta" defines the step size for numeric gradient calculation. To change tolerance, use "tolerance" key. Below is a working code example for reference:

from aiida import load_profile
from aiida.engine import submit
from aiida.orm import Dict, Int, List, StructureData, load_code
from aiida_reoptimize.workflows.Optimization.FleurSCF import AdamFleurSCFOptimizer
from ase.spacegroup import crystal

load_profile()

# Setup structure
a = 5.511
c = 7.796

atoms = crystal(
    ["Sr", "Ti", "O", "O"],
    basis=[(0, 0, 0.25), (0.0, 0.5, 0.0), (0.2451, 0.7451, 0), (0, 0.5, 0.25)],
    spacegroup=140,
    cellpar=[a, a, c, 90, 90, 90],
)

optimizer_parameters = {
    "itmax": Int(100),
    "structure": StructureData(ase=atoms),
    "parameters": Dict({
        "algorithm_settings": {
            "learning_rate": 0.05,
            "beta1": 0.5,
            "beta2": 0.999,
            "delta": 1e-4,
            "tolerance": 1e-2
        },
        "initial_parameters": List([a, c]),
        "calculator_parameters": {
            "codes": {
                "inpgen": "inpgen@yascheduler",
                "fleur": "fleur@yascheduler",
            },
        },
    }),
}

results = submit(AdamFleurSCFOptimizer, **optimizer_parameters)
print(f"Submitted AdamFleurSCFOptimizer: {results.pk}")