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Fixed all examples (and ex99)
1 parent 7abf13f commit 7a1fee1

7 files changed

+50
-354
lines changed

examples/ex05_create_snap_descriptors.py

Lines changed: 0 additions & 47 deletions
This file was deleted.

examples/ex05_training_with_postprocessing.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -65,7 +65,7 @@ def use_trained_network(network_path, params_path, input_scaler_path,
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# We will use the LDOS calculator to do some preprocessing.
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ldos_calculator = inference_data_handler.target_calculator
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ldos_calculator.read_additional_calculation_data("qe.out",
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data_path+
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data_path +
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"QE_Al.scf.pw.out")
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# Calculate the Band energy.
@@ -113,7 +113,7 @@ def initial_training(network_path, params_path, input_scaler_path,
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test_parameters.network.layer_activations = ["ReLU"]
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# Specify the training parameters.
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test_parameters.running.max_number_epochs = 20
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test_parameters.running.max_number_epochs = 400
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test_parameters.running.mini_batch_size = 40
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test_parameters.running.learning_rate = 0.00001
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test_parameters.running.trainingtype = "Adam"
@@ -218,7 +218,7 @@ def run_example05(dotraining, doinference):
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if __name__ == "__main__":
221-
if run_example05(False, True):
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if run_example05(True, True):
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printout("Successfully ran ex05_training_with_postprocessing.py.")
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else:
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raise Exception("Ran ex05_training_with_postprocessing but something "

examples/ex06_advanced_hyperparameter_optimization.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -143,7 +143,7 @@ def optimize_hyperparameters(hyper_optimizer, input_creator_notraining="oat",
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return test_trainer.final_test_loss
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def run_example10(desired_std = 0.1):
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def run_example06(desired_std = 0.1):
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results = []
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result, last_study = optimize_hyperparameters("optuna")
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results.append(result)
@@ -161,7 +161,7 @@ def run_example10(desired_std = 0.1):
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return False
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if __name__ == "__main__":
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if run_example10():
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if run_example06():
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printout("Successfully ran ex06_advanced_hyperparameter_optimization."
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"py.")
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else:

examples/ex06_postprocessing.py

Lines changed: 0 additions & 108 deletions
This file was deleted.

examples/ex07_dos_analysis.py

Lines changed: 0 additions & 74 deletions
This file was deleted.

examples/ex09_get_total_energy.py

Lines changed: 0 additions & 59 deletions
This file was deleted.

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