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add ramps #2

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122 changes: 120 additions & 2 deletions main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -211,10 +211,128 @@
model = ips.models.ApaxEnsemble(models=[model_1, model_2])
models.append(model)

for loop in range(5):
box_oszillator = ips.calculators.BoxOscillatingRampModifier(
end_cell=14.5839,
cell_amplitude=1,
num_oscillations=3,
)

temperature_oszillator = ips.calculators.TemperatureOscillatingRampModifier(
end_temperature=500,
start_temperature=270,
num_oscillations=10,
temperature_amplitude=150,
)

for loop in range(5, 15):
with project.group(f"AL{loop}", "train") as altrain:
md = ips.calculators.ASEMD(
data=ref_geopt_train.atoms,
modifier=[box_oszillator, temperature_oszillator],
data_id=-1,
model=model,
thermostat=thermostat,
checker_list=[uncertainty_check],
steps=100000,
sampling_rate=1,
)

model_geopt = ips.calculators.ASEGeoOpt(
model=model,
data=md.atoms,
data_id=-5,
optimizer="BFGS",
run_kwargs={"fmax": 0.5},
checker_list=[uncertainty_check],
)

ref_geopt_train = ips.calculators.ASEGeoOpt(
model=cp2k,
data=model_geopt.atoms,
data_id=-1,
optimizer="BFGS",
run_kwargs={"fmax": 0.5},
)

md_selection = ips.configuration_selection.IndexSelection(
data=md.atoms, indices=slice(0, -1)
)
confs = ips.configuration_selection.ThresholdSelection(
data=md_selection.atoms, n_configurations=15, min_distance=10
)

cp2k_train = ips.calculators.CP2KSinglePoint(
data=confs.atoms,
cp2k_params="config/cp2k.yaml",
cp2k_files=["GTH_BASIS_SETS", "GTH_POTENTIALS", "dftd3.dat"],
)

train_data += cp2k_train.atoms
train_data += ref_geopt_train.atoms

with project.group(f"AL{loop}", "test") as altest:
md = ips.calculators.ASEMD(
data=ref_geopt_test.atoms,
data_id=-1,
modifier=[box_oszillator, temperature_oszillator],
model=model,
thermostat=thermostat,
checker_list=[uncertainty_check],
steps=100000,
sampling_rate=1,
)

model_geopt = ips.calculators.ASEGeoOpt(
model=model,
data=md.atoms,
data_id=-5,
optimizer="BFGS",
run_kwargs={"fmax": 0.5},
checker_list=[uncertainty_check],
)

ref_geopt_test = ips.calculators.ASEGeoOpt(
model=cp2k, # better restart wavefunction
data=model_geopt.atoms,
data_id=-1,
optimizer="BFGS",
run_kwargs={"fmax": 0.5},
)

md_selection = ips.configuration_selection.IndexSelection(
data=md.atoms, indices=slice(0, -1)
)
confs = ips.configuration_selection.ThresholdSelection(
data=md_selection.atoms, n_configurations=5, min_distance=10
)

cp2k_test = ips.calculators.CP2KSinglePoint(
data=confs.atoms,
cp2k_params="config/cp2k.yaml",
cp2k_files=["GTH_BASIS_SETS", "GTH_POTENTIALS", "dftd3.dat"],
)

validation_data += ref_geopt_test.atoms
validation_data += cp2k_test.atoms

with project.group(f"AL{loop}", "model") as almodel:
model_1 = ips.models.Apax(
data=train_data,
validation_data=validation_data,
config="config/initial_model_1.yaml",
)
model_2 = ips.models.Apax(
data=train_data,
validation_data=validation_data,
config="config/initial_model_2.yaml",
)

model = ips.models.ApaxEnsemble(models=[model_1, model_2])
models.append(model)

for loop in range(15):
with project.group(f"AL{loop}", "metrics"):
prediction = ips.analysis.Prediction(data=validation_data, model=models[loop])
metrics = ips.analysis.PredictionMetrics(data=prediction)


project.build()