Refactoring changes in the training routine

.gitignore

@@ -190,3 +190,7 @@ lightning_logs/
 *.hdf5
 */tb_logs/*
 .vscode/settings.json
+logs/*
+cache/*
+*/logs/*
+*/cache/*

docs/getting_started.rst

@@ -149,7 +149,7 @@ Here is an example of a training routine definition:
     remove_self_energies = true  # Whether to remove self-energies from the dataset
     batch_size = 128  # Number of samples per batch
     lr = 1e-3  # Learning rate for the optimizer
-    monitor = "val/per_molecule_energy/rmse"  # Metric to monitor for early stopping and checkpointing
+    monitor_for_checkpoint = "val/per_molecule_energy/rmse"  # Metric to monitor for checkpointing
 
 
     [training.experiment_logger]

modelforge/dataset/dataset.py

@@ -4,7 +4,7 @@
 
 import os
 from dataclasses import dataclass
-from typing import TYPE_CHECKING, Dict, List, Literal, Optional, Union, NamedTuple
+from typing import TYPE_CHECKING, Dict, List, Literal, NamedTuple, Optional, Union
 
 import numpy as np
 import pytorch_lightning as pl
@@ -15,15 +15,15 @@
 
 from modelforge.dataset.utils import RandomRecordSplittingStrategy, SplittingStrategy
 from modelforge.utils.prop import PropertyNames
+from modelforge.utils.misc import lock_with_attribute
 
 if TYPE_CHECKING:
     from modelforge.potential.processing import AtomicSelfEnergies
 
-
-from pydantic import BaseModel, field_validator, ConfigDict, Field
-
 from enum import Enum
 
+from pydantic import BaseModel, ConfigDict, Field
+
 
 class CaseInsensitiveEnum(str, Enum):
     @classmethod
@@ -64,6 +64,7 @@ class DatasetParameters(BaseModel):
     version_select: str
     num_workers: int = Field(gt=0)
     pin_memory: bool
+    regenerate_processed_cache: bool = False
 
 
 @dataclass(frozen=False)
@@ -208,8 +209,9 @@ def as_jax_namedtuple(self) -> NamedTuple:
         """Export the dataclass fields and values as a named tuple.
         Convert pytorch tensors to jax arrays."""
 
-        from dataclasses import dataclass, fields
         import collections
+        from dataclasses import dataclass, fields
+
         from modelforge.utils.io import import_
 
         convert_to_jax = import_("pytorch2jax").pytorch2jax.convert_to_jax
@@ -237,6 +239,9 @@ def to(
         self.metadata = self.metadata.to(device=device, dtype=dtype)
         return self
 
+    def batch_size(self):
+        return self.metadata.E.size(dim=0)
+
 
 class TorchDataset(torch.utils.data.Dataset[BatchData]):
     """
@@ -1041,7 +1046,6 @@ def create_dataset(
         return TorchDataset(data.numpy_data, data._property_names)
 
 
-from torch import nn
 from openff.units import unit
 
 
@@ -1067,6 +1071,7 @@ def __init__(
         local_cache_dir: str = "./",
         regenerate_cache: bool = False,
         regenerate_dataset_statistic: bool = False,
+        regenerate_processed_cache: bool = True,
     ):
         """
         Initializes adData module for PyTorch Lightning handling data preparation and loading object with the specified configuration.
@@ -1100,6 +1105,9 @@ def __init__(
             regenerate_cache : bool, defaults to False
                 Whether to regenerate the cache.
         """
+        from modelforge.potential.models import Pairlist
+        import os
+
         super().__init__()
 
         self.name = name
@@ -1116,36 +1124,62 @@ def __init__(
         self.train_dataset = None
         self.test_dataset = None
         self.val_dataset = None
-        import os
 
         # make sure we can handle a path with a ~ in it
         self.local_cache_dir = os.path.expanduser(local_cache_dir)
+        # create the local cache directory if it does not exist
+        os.makedirs(self.local_cache_dir, exist_ok=True)
         self.regenerate_cache = regenerate_cache
-        from modelforge.potential.models import Pairlist
+        # Use a logical OR to ensure regenerate_processed_cache is True when
+        # regenerate_cache is True
+        self.regenerate_processed_cache = (
+            regenerate_processed_cache or self.regenerate_cache
+        )
 
         self.pairlist = Pairlist()
         self.dataset_statistic_filename = (
             f"{self.local_cache_dir}/{self.name}_dataset_statistic.toml"
         )
+        self.cache_processed_dataset_filename = (
+            f"{self.local_cache_dir}/{self.name}_{self.version_select}_processed.pt"
+        )
+        self.lock_file = f"{self.cache_processed_dataset_filename}.lockfile"
 
+    @lock_with_attribute("lock_file")
     def prepare_data(
         self,
     ) -> None:
         """
-        Prepares the dataset for use. This method is responsible for the initial processing of the data such as calculating self energies, atomic energy statistics, and splitting. It is executed only once per node.
+        Prepares the dataset for use. This method is responsible for the initial
+        processing of the data such as calculating self energies, atomic energy
+        statistics, and splitting. It is executed only once per node.
         """
+        # check if there is a filelock present, if so, wait until it is removed
+
+        # if the dataset has already been processed, skip this step
+        if (
+            os.path.exists(self.cache_processed_dataset_filename)
+            and not self.regenerate_processed_cache
+        ):
+            if not os.path.exists(self.dataset_statistic_filename):
+                raise FileNotFoundError(
+                    f"Dataset statistics file {self.dataset_statistic_filename} not found. Please regenerate the cache."
+                )
+            log.info('Processed dataset already exists. Skipping "prepare_data" step.')
+            return None
+
+        # if the dataset is not already processed, process it
+
         from modelforge.dataset import _ImplementedDatasets
-        import toml
 
-        dataset_class = _ImplementedDatasets.get_dataset_class(self.name)
+        dataset_class = _ImplementedDatasets.get_dataset_class(str(self.name))
         dataset = dataset_class(
             force_download=self.force_download,
             version_select=self.version_select,
             local_cache_dir=self.local_cache_dir,
             regenerate_cache=self.regenerate_cache,
         )
         torch_dataset = self._create_torch_dataset(dataset)
-
         # if dataset statistics is present load it from disk
         if (
             os.path.exists(self.dataset_statistic_filename)
@@ -1283,16 +1317,16 @@ def _calculate_atomic_self_energies(
 
     def _cache_dataset(self, torch_dataset):
         """Cache the dataset and its statistics using PyTorch's serialization."""
-        torch.save(torch_dataset, "torch_dataset.pt")
-        # sleep for 1 second to make sure that the dataset was written to disk
+        torch.save(torch_dataset, self.cache_processed_dataset_filename)
+        # sleep for 5 second to make sure that the dataset was written to disk
         import time
 
-        time.sleep(1)
+        time.sleep(5)
 
     def setup(self, stage: Optional[str] = None) -> None:
         """Sets up datasets for the train, validation, and test stages based on the stage argument."""
 
-        self.torch_dataset = torch.load("torch_dataset.pt")
+        self.torch_dataset = torch.load(self.cache_processed_dataset_filename)
         (
             self.train_dataset,
             self.val_dataset,
@@ -1342,7 +1376,7 @@ def _per_datapoint_operations(
         from tqdm import tqdm
 
         # remove the self energies if requested
-        log.info("Precalculating pairlist for dataset")
+        log.info("Performing per datapoint operations in the dataset dataset")
         if self.remove_self_energies:
             log.info("Removing self energies from the dataset")
 

modelforge/tests/conftest.py

@@ -96,35 +96,15 @@ def single_batch(batch_size: int = 64, dataset_name="QM9"):
 
 
 @pytest.fixture(scope="session")
-def single_batch_with_batchsize_64():
+def single_batch_with_batchsize():
     """
     Utility fixture to create a single batch of data for testing.
     """
-    return single_batch(batch_size=64)
 
+    def _create_single_batch(batch_size: int, dataset_name: str):
+        return single_batch(batch_size=batch_size, dataset_name=dataset_name)
 
-@pytest.fixture(scope="session")
-def single_batch_with_batchsize_1():
-    """
-    Utility fixture to create a single batch of data for testing.
-    """
-    return single_batch(batch_size=1)
-
-
-@pytest.fixture(scope="session")
-def single_batch_with_batchsize_2_with_force():
-    """
-    Utility fixture to create a single batch of data for testing.
-    """
-    return single_batch(batch_size=2, dataset_name="PHALKETHOH")
-
-
-@pytest.fixture(scope="session")
-def single_batch_with_batchsize_16_with_force():
-    """
-    Utility fixture to create a single batch of data for testing.
-    """
-    return single_batch(batch_size=16, dataset_name="PHALKETHOH")
+    return _create_single_batch
 
 
 def initialize_dataset(

modelforge/tests/data/config.toml

@@ -35,7 +35,7 @@ number_of_epochs = 2
 remove_self_energies = true
 batch_size = 128
 lr = 1e-3
-monitor = "val/per_molecule_energy/rmse"
+monitor_for_checkpoint = "val/per_molecule_energy/rmse"
 
 [training.experiment_logger]
 logger_name = "tensorboard"

modelforge/tests/data/training_defaults/default.toml

@@ -3,7 +3,7 @@ number_of_epochs = 2
 remove_self_energies = true
 batch_size = 128
 lr = 1e-3
-monitor = "val/per_molecule_energy/rmse"
+monitor_for_checkpoint = "val/per_molecule_energy/rmse"
 
 
 [training.experiment_logger]
@@ -35,11 +35,11 @@ monitor = "val/per_molecule_energy/rmse"
 interval = "epoch"
 
 [training.loss_parameter]
-loss_property = ['per_molecule_energy', 'per_atom_force'] # use
+loss_property = ['per_molecule_energy'] #, 'per_atom_force'] # use
 
 [training.loss_parameter.weight]
-per_molecule_energy = 0.999 #NOTE: reciprocal units
-per_atom_force = 0.001
+per_molecule_energy = 1.0 #NOTE: reciprocal units
+#per_atom_force = 0.001
 
 
 [training.early_stopping]

modelforge/tests/data/training_defaults/default_with_force.toml

@@ -0,0 +1,54 @@
+[training]
+number_of_epochs = 2
+remove_self_energies = true
+batch_size = 128
+lr = 1e-3
+monitor_for_checkpoint = "val/per_molecule_energy/rmse"
+
+
+[training.experiment_logger]
+logger_name = "tensorboard" # this will set which logger to use
+
+# configuration for both loggers can be defined simultaneously, the logger_name variable defines which logger to use
+[training.experiment_logger.tensorboard_configuration]
+save_dir = "logs"
+
+[training.experiment_logger.wandb_configuration]
+save_dir = "logs"
+project = "training_potentials"
+group = "exp00"
+log_model = true
+job_type = "testing"
+tags = ["v_0.1.0"]
+notes = "testing training"
+
+[training.lr_scheduler]
+frequency = 1
+mode = "min"
+factor = 0.1
+patience = 10
+cooldown = 5
+min_lr = 1e-8
+threshold = 0.1
+threshold_mode = "abs"
+monitor = "val/per_molecule_energy/rmse"
+interval = "epoch"
+
+[training.loss_parameter]
+loss_property = ['per_molecule_energy', 'per_atom_force'] # use
+
+[training.loss_parameter.weight]
+per_molecule_energy = 0.999 #NOTE: reciprocal units
+per_atom_force = 0.001
+
+
+[training.early_stopping]
+verbose = true
+monitor = "val/per_molecule_energy/rmse"
+min_delta = 0.001
+patience = 50
+
+[training.splitting_strategy]
+name = "random_record_splitting_strategy"
+data_split = [0.8, 0.1, 0.1]
+seed = 42

modelforge/tests/test_dataset.py

@@ -458,10 +458,11 @@ def test_data_item_format_of_datamodule(
 @pytest.mark.parametrize(
     "potential_name", _Implemented_NNPs.get_all_neural_network_names()
 )
-def test_dataset_neighborlist(potential_name, single_batch_with_batchsize_64):
+def test_dataset_neighborlist(potential_name, single_batch_with_batchsize):
     """Test the neighborlist."""
 
-    nnp_input = single_batch_with_batchsize_64.nnp_input
+    batch = single_batch_with_batchsize(64, "QM9")
+    nnp_input = batch.nnp_input
 
     # test that the neighborlist is correctly generated
     from modelforge.tests.test_models import load_configs_into_pydantic_models
@@ -713,7 +714,8 @@ def test_numpy_dataset_assignment(dataset_name):
 
 
 def test_energy_postprocessing():
-    # setup test dataset
+    # test that the mean and stddev of the dataset
+    # are correct
     from modelforge.dataset.dataset import DataModule
 
     # test the self energy calculation on the QM9 dataset