project.create_experiment and run _exp seems buggy

[sandipde]

Hi, Thanks for building this great project. I am trying to utilise this for active learning with mace. The simple test worked but I feel I am missing something to go forward.

import ipsuite as ips
with ips.Project() as project:
    data = ips.AddData(file="my_data.xyz")
    test_data = ips.configuration_selection.UniformEnergeticSelection(
        data=data, n_configurations=156, name="test_data"
    )
    # we have now given the Nodes a "name" attribute to uniquly identify them
    train_data = ips.configuration_selection.RandomSelection(
        data=data,
        n_configurations=100,
        exclude_configurations=test_data.exclude_configurations,
        name="train_data",
    )
    validate_data = ips.configuration_selection.RandomSelection(
        data=train_data.excluded_atoms,
        n_configurations=10,
        name="validate_data",
    )
    model = ips.models.MACE(
        data=train_data,
        test_data=validate_data,
    )
    prediction = ips.analysis.Prediction(model=model, data=test_data)
    analysis = ips.analysis.PredictionMetrics(data=prediction)
project.run()

this works for me

but then

with project.create_experiment(name="baseline") as exp1 :
    # this will store the current experiment with the name "baseline"
    pass

with project.create_experiment() as exp2:
    test_data.n_configurations = 80

project.run_exp()

Fails. However

dvc exp run -S 'test_data.n_configurations=80' works perfectly. What am I doing wrong?

In addition I am wondering if I am expected to dvc exp apply <exp> and git commit independenty on the directory to track the changes between experiments like usual dvc steps. Any help or pointer would be highly appreciated. Thanks in advance.

dvc version 3.33.3
ZnTrack 0.7.1
ipsuite 0.1.1
python 3.10.13