From 5f84e2cf1eb44cba274dcb9efee5ff7225e833a6 Mon Sep 17 00:00:00 2001 From: Mattia Ragni Date: Fri, 23 May 2025 17:42:23 +0200 Subject: [PATCH 1/6] Completed qm9_nmr.py with dataset and datamodule classes with according test scripts - Added logic for optional atoms keys - Moved all prints on logger - Small fixes - Restore codecov.yml and conftest.py removed by mistake - Removed redundant mask --- src/e3response/data/qm9_nmr.py | 455 +++++++++++++++++++++++++++++++++ test/test_qm9_nmr.py | 82 ++++++ 2 files changed, 537 insertions(+) create mode 100644 src/e3response/data/qm9_nmr.py create mode 100644 test/test_qm9_nmr.py diff --git a/src/e3response/data/qm9_nmr.py b/src/e3response/data/qm9_nmr.py new file mode 100644 index 0000000..ad02eda --- /dev/null +++ b/src/e3response/data/qm9_nmr.py @@ -0,0 +1,455 @@ +import collections +import functools +import logging +import os +import pathlib +import re +import tempfile +import types +from typing import Any, Callable, Final, Optional, Sequence, TypedDict, Union +import urllib.request +import zipfile + +import ase +import jraph +import numpy as np +from pymatgen.io import gaussian +import pymatgen.io.ase +import reax +from tensorial import gcnn +import tqdm +from typing_extensions import override + +__all__ = ("QM9NmrDataset", "QM9NmrDataModule") + +_LOGGER = logging.getLogger(__name__) + + +# QM9 NMR datasets +DATASET_URLS = { + "gasphase": "https://nomad-lab.eu/prod/rae/api/raw/query?dataset_id=dwVDQQTtRGC5V5OH1Ddbpg", + "CCl4": "https://nomad-lab.eu/prod/rae/api/raw/query?dataset_id=ly5xV6JXRpuwa9ByWP-a4w", + "THF": "https://nomad-lab.eu/prod/rae/api/raw/query?dataset_id=PKMdIIOsQR644mo2PIvPIg", + "acetone": "https://nomad-lab.eu/prod/rae/api/raw/query?dataset_id=RhoELQmVS2K0AxPHW0JFbw", + "methanol": "https://nomad-lab.eu/prod/rae/api/raw/query?dataset_id=cMfYU0u1RcuA6P9uqwQXng", + "DMSO": "https://nomad-lab.eu/prod/rae/api/raw/query?dataset_id=417HCiXDRhC22th2aE4Xzw", +} + + +class QM9NmrDataset(collections.abc.Sequence[jraph.GraphsTuple]): + """QM9-NMR dataset in different solvents containing graphs with full NMR tensors and related quantities (optional)""" + + def __init__( + self, + r_max: float = 5, + data_dir: str = "data/qm9_nmr/", + dataset: Union[str, Sequence[str]] = "gasphase", + atom_keys: Optional[Union[str, Sequence[str]]] = None, + limit: Optional[int] = None, + ) -> None: + """ + Initialize the QM9-NMR dataset. + + :param r_max: Maximum cutoff radius for graph construction. + :param data_dir: Directory where dataset archives are stored. + :param dataset: List of dataset names containing gaussian raw data. + :param atom_keys: name(s) of atom key(s) to extract in the graphs, either a string (for one key) or a list/tuple of strings. + :param limit: Maximum number of structures to load as graphs. + """ + super().__init__() + + if isinstance(dataset, str): + self.dataset = [dataset] + else: + self.dataset = list(dataset) + + for ds in self.dataset: + if ds not in DATASET_URLS: + raise ValueError( + f"Dataset '{ds}' not recognised. Available: {list(DATASET_URLS.keys())}" + ) + + if not os.path.exists(data_dir): + os.makedirs(data_dir, exist_ok=True) + + # Params + self._rmax = r_max + self._data_dir: Final[str] = data_dir + self._limit = limit + default_key = [ + "NMR_tensors", + ] + possible_keys = [ + "ind", + "N", + "species", + "isotropic", + "anisotropy", + "eigenvalues", + ] + + if isinstance(atom_keys, str): + atom_keys = [atom_keys] + + invalid_keys = [key for key in (atom_keys or []) if key not in possible_keys] + if invalid_keys: + raise ValueError( + f"Invalid atom_keys: {invalid_keys}. " f"Allowed keys are: {possible_keys}" + ) + + self._atom_keys = list(set(default_key).union(atom_keys or [])) + + self._to_graph: Callable[[ase.Atoms], jraph.GraphsTuple] = functools.partial( + gcnn.atomic.graph_from_ase, + r_max=self._rmax, + atom_include_keys=self._atom_keys, + ) + + # Data + self._data = [] + for ds in self.dataset: + archive_name = f"QM9nmr_{ds}_logs.zip" + archive_path = os.path.join(data_dir, archive_name) + url = DATASET_URLS[ds] + + if os.path.isfile(archive_path): + try: + with zipfile.ZipFile(archive_path, "r") as zip_ref: + zip_ref.testzip() + except (zipfile.BadZipFile, zipfile.LargeZipFile, IOError) as e: + _LOGGER.warning( + f"{archive_name} is corrupted or unreadable: {e}, removing corrupted archive ..." + ) + os.remove(archive_path) + self._download_file(archive_name, url, archive_path) + else: + _LOGGER.info(f"{archive_name} already present and valid at {archive_path}") + else: + _LOGGER.info(f"{archive_name} not found.") + self._download_file(url, archive_path) + + structures = self._extract_archive_zip(archive_path, limit=self._limit) + self._data.extend(structures) + + def __getitem__(self, index): + return self._to_graph(self._data[index]) # translation in graphs on demand + + def __len__(self): + return len(self._data) + + def _download_file(self, name: str, url: str, path: str) -> None: + _LOGGER.info(f"\nDownloading {name} from {url} ...") + try: + with urllib.request.urlopen(url) as response: # nosec B310 + chunk_size = 8192 # 8 KB per chunk + + with open(path, "wb") as out_file: + progress = tqdm.tqdm( + total=0, unit="B", unit_scale=True, desc=os.path.basename(path) + ) + while True: + chunk = response.read(chunk_size) + if not chunk: + break + out_file.write(chunk) + progress.update(len(chunk)) + progress.close() + + _LOGGER.info(f"\nDownload completed: {path}") + + except Exception as e: + _LOGGER.error(f"\nError during download: {e}") + + def _extract_archive_zip(self, zip_path: str, limit: Optional[int] = None) -> list: + + structures = [] + + with zipfile.ZipFile(zip_path, "r") as zip_ref: + + # selecting .log files + log_files = [f for f in zip_ref.namelist() if f.endswith(".log")] + + for log_file in tqdm.tqdm(log_files): + + if limit is not None and len(structures) >= limit: + break + + # reading content as bytes + data = zip_ref.read(log_file) + + # saving on temporary file -> needed for gaussian structure extraction + with tempfile.NamedTemporaryFile( + mode="w", suffix=".log", encoding="utf-8" + ) as tmp_log: + tmp_log.write(data.decode("utf-8")) + tmp_log_path = tmp_log.name + + structures.append(get_structure_and_data_from_log(pathlib.Path(tmp_log_path))) + + return structures + + +def create_molecule_data(log_file): + try: + gaussian_output = gaussian.GaussianOutput(log_file) + + # check for structure + if len(gaussian_output.structures) == 0: + raise ValueError(f"File {log_file} does not contain final structure.") + + structure = gaussian_output.final_structure + + # extraction of data from .log file + with open(log_file, "r") as file: + log_data = file.read() + + shielding_pattern = ( + r"(\d+)\s+" # atom index + r"([A-Za-z])\s+" # element symbol + r"Isotropic\s+=\s+([-\d\.]+)\s+" # isotropic shielding + r"Anisotropy\s+=\s+([-\d\.]+)\s+" # anisotropy + r"XX=\s+([-\d\.]+)\s+" # tensor component XX + r"YX=\s+([-\d\.]+)\s+" # YX + r"ZX=\s+([-\d\.]+)\s+" # ZX + r"XY=\s+([-\d\.]+)\s+" # XY + r"YY=\s+([-\d\.]+)\s+" # YY + r"ZY=\s+([-\d\.]+)\s+" # ZY + r"XZ=\s+([-\d\.]+)\s+" # XZ + r"YZ=\s+([-\d\.]+)\s+" # YZ + r"ZZ=\s+([-\d\.]+)\s+" # ZZ + r"Eigenvalues:\s+([-\d\.]+)\s+([-\d\.]+)\s+([-\d\.]+)" # eigenvalues + ) + + matches = re.findall(shielding_pattern, log_data) + + molecule_data = [] + for match in matches: + ( + atom_number, + atom_type, + isotropic, + anisotropy, + XX, + YX, + ZX, + XY, + YY, + ZY, + XZ, + YZ, + ZZ, + eigenvalue1, + eigenvalue2, + eigenvalue3, + ) = match + + tensor_matrix = np.fromstring( + " ".join([XX, XY, XZ, YX, YY, YZ, ZX, ZY, ZZ]), dtype=float, sep=" " + ).reshape(3, 3) + + molecule_data.append( + { + "index": int(atom_number), + "specie": atom_type, + "tensor": tensor_matrix, + "isotropic": float(isotropic), + "anisotropy": float(anisotropy), + "eigenvalues": [float(eigenvalue1), float(eigenvalue2), float(eigenvalue3)], + } + ) + + # final dictionary + molecule_data = { + "structure": structure, + "tensor": [atom["tensor"] for atom in molecule_data], + "isotropic": [atom["isotropic"] for atom in molecule_data], + "anisotropy": [atom["anisotropy"] for atom in molecule_data], + "eigenvalues": [atom["eigenvalues"] for atom in molecule_data], + "species": [atom["specie"] for atom in molecule_data], + "ind": list(range(len(structure))), + "N": len(structure), + } + + return molecule_data + + except ValueError as e: + _LOGGER.error(f"Error in file {log_file}: {e}") + except Exception as e: + _LOGGER.error(f"Error while elaborating file {log_file}: {e}") + + +def get_structure_and_data_from_log(log_path: pathlib.Path) -> Optional[ase.Atoms]: + _LOGGER.info("Parsing Gaussian .log file: %s", log_path) + + try: + molecule_data = create_molecule_data(log_path) + if molecule_data is None: + _LOGGER.warning("No valid structure in %s", log_path.name) + return None + + atoms = pymatgen.io.ase.AseAtomsAdaptor.get_atoms(molecule_data["structure"]) + + ind = molecule_data["ind"] + n_atoms = molecule_data["N"] + + tensors = np.zeros((n_atoms, 3, 3)) + tensors[ind] = molecule_data["tensor"] + + atoms.arrays["NMR_tensors"] = tensors + atoms.arrays["ind"] = np.array(ind) + atoms.arrays["N"] = np.array(n_atoms) + atoms.arrays["species"] = np.array(molecule_data["species"]) + atoms.arrays["isotropic"] = np.array(molecule_data["isotropic"]) + atoms.arrays["anisotropy"] = np.array(molecule_data["anisotropy"]) + atoms.arrays["eigenvalues"] = np.array(molecule_data["eigenvalues"]) + + # print(atoms.arrays["anisotropy"]) + + return atoms + + except Exception as e: + _LOGGER.error("Parsing error for %s: %s", log_path, e) + return None + + +class QM9NmrDataModule(reax.DataModule): + """QM9-NMR data module containing graphs with full NMR tensors and related quantities subdivided in train/val/test and batches""" + + _max_padding: gcnn.data.GraphPadding = None + + def __init__( + self, + r_max: float = 5, + data_dir: str = "data/qm9_nmr/", + dataset: Union[str, Sequence[str]] = "gasphase", + atom_keys: Optional[Sequence[str]] = None, + limit: Optional[int] = None, + train_val_test_split: Sequence[Union[int, float]] = (0.85, 0.05, 0.1), + batch_size: int = 64, + ) -> None: + """Initialize a QM9-NMR data module. + + :param r_max: Maximum cutoff radius for graph construction. + :param data_dir: Directory where dataset archives are stored. + :param dataset: List of dataset names containing gaussian raw data. + :param tensors: Name(s) of tensor(s) to extract, either a string (for one tensor) or a list/tuple of strings. + :param limit: Maximum number of structures to load as graphs. + :param train_val_test_split: The train, validation and test split. + :param batch_size: The batch size. Defaults to 64. + """ + super().__init__() + + # Params + self._rmax = r_max + self._data_dir: Final[str] = data_dir + self._dataset: Final[str] = dataset + self._atom_keys = atom_keys + self._limit = limit + self._train_val_test_split: Final[Sequence[Union[int, float]]] = train_val_test_split + self._batch_size: Final[int] = batch_size + + # State + self.batch_size_per_device = batch_size + self.data_train: Optional[reax.data.Dataset] = None + self.data_val: Optional[reax.data.Dataset] = None + self.data_test: Optional[reax.data.Dataset] = None + + @override + def setup(self, stage: "reax.Stage", /) -> None: + """Load data. Set variables: self.data_train, self.data_val, self.data_test. + + This method is called by REAX before trainer.fit(), trainer.validate(), + trainer.test(), and trainer.predict(), so be careful not to execute things like random + split twice! Also, it is called after self.prepare_data() and there is a barrier in + between which ensures that all the processes proceed to self.setup() once the data is + prepared and available for use. + + :param stage: The stage to setup. Either "fit", "validate", "test", or "predict". + Defaults to `None. + """ + + dataset = QM9NmrDataset( + r_max=self._rmax, + data_dir=self._data_dir, + dataset=self._dataset, + atom_keys=self._atom_keys, + limit=self._limit, + ) + + # load and split dataset only if not loaded already + if not self.data_train and not self.data_val and not self.data_test: + + # Split up the graphs into sets + train, val, test = reax.data.random_split( + stage.rng, dataset=dataset, lengths=self._train_val_test_split + ) + + calc_padding = functools.partial( + gcnn.data.GraphBatcher.calculate_padding, + batch_size=self._batch_size, + with_shuffle=True, + ) + + paddings = list(map(calc_padding, (train, val, test))) + # Calculate the max padding we will need for any of the batches + self._max_padding = gcnn.data.max_padding(*paddings) + + self.data_train = train + self.data_val = val + self.data_test = test + + @override + def train_dataloader(self) -> reax.DataLoader[Any]: + """Create and return the train dataloader. + + :return: The train dataloader. + """ + if self.data_train is None: + raise reax.exceptions.MisconfigurationException( + "Must call setup() before requesting the dataloader" + ) + + return gcnn.data.GraphLoader( + self.data_train, + batch_size=self._batch_size, + padding=self._max_padding, + pad=True, + ) + + @override + def val_dataloader(self) -> reax.DataLoader[Any]: + """Create and return the validation dataloader. + + :return: The validation dataloader. + """ + if self.data_val is None: + raise reax.exceptions.MisconfigurationException( + "Must call setup() before requesting the dataloader" + ) + + return gcnn.data.GraphLoader( + self.data_val, + batch_size=self.batch_size_per_device, + shuffle=False, + padding=self._max_padding, + pad=True, + ) + + @override + def test_dataloader(self) -> reax.DataLoader[Any]: + """Create and return the test dataloader. + + :return: The test dataloader. + """ + if self.data_test is None: + raise reax.exceptions.MisconfigurationException( + "Must call setup() before requesting the dataloader" + ) + + return gcnn.data.GraphLoader( + self.data_test, + batch_size=self.batch_size_per_device, + shuffle=False, + padding=self._max_padding, + pad=True, + ) diff --git a/test/test_qm9_nmr.py b/test/test_qm9_nmr.py new file mode 100644 index 0000000..e35bf9a --- /dev/null +++ b/test/test_qm9_nmr.py @@ -0,0 +1,82 @@ +import numpy as np +import pytest +from reax import Generator, Stage + +from e3response.data.qm9_nmr import DATASET_URLS, QM9NmrDataModule, QM9NmrDataset + + +@pytest.mark.parametrize("dataset_name", list(DATASET_URLS.keys())) +def test_qm9mrdataset_graphs_contain_expected_keys(dataset_name): + dataset = QM9NmrDataset( + dataset=dataset_name, + atom_keys=["species", "anisotropy"], + limit=5, + ) + assert len(dataset) > 0 + + for i, graph in enumerate(dataset): + assert graph is not None, f"Graph {i} is None for dataset {dataset_name}" + assert hasattr( + graph, "nodes" + ), f"Graph {i} contains no attribute 'nodes' for dataset {dataset_name}" + assert ( + "NMR_tensors" in graph.nodes + ), f"Graph {i} lacks 'NMR_tensors' for dataset {dataset_name}" + assert isinstance( + graph.nodes["NMR_tensors"], np.ndarray + ), f"'NMR_tensors' in graph {i} is not a numpy array for dataset {dataset_name}" + assert graph.nodes["NMR_tensors"].shape[-2:] == ( + 3, + 3, + ), f"Wrong NMR tensor shape in graph {i} for dataset {dataset_name}" + + +@pytest.mark.parametrize("dataset_name", list(DATASET_URLS.keys())) +def test_qm9_nmr_dataloader_outputs_correct_graphs(dataset_name): + dm = QM9NmrDataModule( + dataset=dataset_name, + limit=20, + batch_size=8, + ) + + class DummyStage(Stage): + def __init__(self): + super().__init__( + name="dummystage", + module=None, + strategy=None, + rng=Generator(seed=42), + ) + + def _step(self, batch, state): + return {} + + def log(self, state, step_outputs): + pass + + dm.setup(DummyStage()) + + for loader_fn in ["train_dataloader", "val_dataloader", "test_dataloader"]: + loader = getattr(dm, loader_fn)() + batch_tuple = next(iter(loader)) + + assert isinstance(batch_tuple, tuple), f"{loader_fn} output is not a tuple" + batch = batch_tuple[0] + + assert hasattr(batch, "nodes"), f"{loader_fn} batch has no 'nodes'" + + assert "NMR_tensors" in batch.nodes, f"{loader_fn} batch missing 'NMR_tensors'" + + nmr_tensors = batch.nodes["NMR_tensors"] + + # Shape + assert isinstance( + nmr_tensors, np.ndarray + ), f"'NMR_tensors' in {loader_fn} is not a numpy array" + assert ( + nmr_tensors.ndim == 3 + ), f"'NMR_tensors' in {loader_fn} has wrong shape {nmr_tensors.shape}" + assert nmr_tensors.shape[-2:] == ( + 3, + 3, + ), f"Last dims of 'NMR_tensors' must be (3,3), got {nmr_tensors.shape[-2:]}" From f1fe755ac7fa3887d394033199f81417a1cbcfad Mon Sep 17 00:00:00 2001 From: Mattia Ragni Date: Mon, 20 Oct 2025 11:11:04 +0200 Subject: [PATCH 2/6] Corrections for qm9 dataset and datamodule PR --- configs/data/qm9_nmr.yaml | 6 +++ src/e3response/data/qm9_nmr.py | 88 ++++++++++++++++++++-------------- test/test_qm9_nmr.py | 35 ++++++++++---- 3 files changed, 84 insertions(+), 45 deletions(-) create mode 100644 configs/data/qm9_nmr.yaml diff --git a/configs/data/qm9_nmr.yaml b/configs/data/qm9_nmr.yaml new file mode 100644 index 0000000..429f6ef --- /dev/null +++ b/configs/data/qm9_nmr.yaml @@ -0,0 +1,6 @@ +_target_: e3response.data.qm9_nmr.Qm9NmrDataModule +r_max: ${r_max} +data_dir: ${paths.data_dir}/qm9_nmr/ +batch_size: 1 # Needs to be divisible by the number of devices (e.g., if in a distributed setup) +train_val_test_split: [0.80, 0.10, 0.10] +limit: 10 diff --git a/src/e3response/data/qm9_nmr.py b/src/e3response/data/qm9_nmr.py index ad02eda..09731ca 100644 --- a/src/e3response/data/qm9_nmr.py +++ b/src/e3response/data/qm9_nmr.py @@ -1,5 +1,6 @@ import collections import functools +from functools import lru_cache import logging import os import pathlib @@ -20,7 +21,9 @@ import tqdm from typing_extensions import override -__all__ = ("QM9NmrDataset", "QM9NmrDataModule") +from e3response import keys + +__all__ = ("Qm9NmrDataset", "Qm9NmrDataModule") _LOGGER = logging.getLogger(__name__) @@ -35,8 +38,17 @@ "DMSO": "https://nomad-lab.eu/prod/rae/api/raw/query?dataset_id=417HCiXDRhC22th2aE4Xzw", } +# Nuclear magnetic moments dict +mu_dict = { + "H": 2.792847351, # 1H + "C": 0.702369, # 13C + "N": -0.2830569, # 15N + "O": -1.893543, # 17O + "F": 2.628321, # 19F +} + -class QM9NmrDataset(collections.abc.Sequence[jraph.GraphsTuple]): +class Qm9NmrDataset(collections.abc.Sequence[jraph.GraphsTuple]): """QM9-NMR dataset in different solvents containing graphs with full NMR tensors and related quantities (optional)""" def __init__( @@ -76,9 +88,7 @@ def __init__( self._rmax = r_max self._data_dir: Final[str] = data_dir self._limit = limit - default_key = [ - "NMR_tensors", - ] + default_keys = ["NMR_tensors", "mu"] possible_keys = [ "ind", "N", @@ -97,12 +107,13 @@ def __init__( f"Invalid atom_keys: {invalid_keys}. " f"Allowed keys are: {possible_keys}" ) - self._atom_keys = list(set(default_key).union(atom_keys or [])) + self._atom_keys = list(set(default_keys).union(atom_keys or [])) self._to_graph: Callable[[ase.Atoms], jraph.GraphsTuple] = functools.partial( gcnn.atomic.graph_from_ase, r_max=self._rmax, - atom_include_keys=self._atom_keys, + atom_include_keys=("numbers", *self._atom_keys), + global_include_keys=[keys.EXTERNAL_MAGNETIC_FIELD], ) # Data @@ -126,34 +137,33 @@ def __init__( _LOGGER.info(f"{archive_name} already present and valid at {archive_path}") else: _LOGGER.info(f"{archive_name} not found.") - self._download_file(url, archive_path) + self._download_file(archive_name, url, archive_path) structures = self._extract_archive_zip(archive_path, limit=self._limit) self._data.extend(structures) + @lru_cache(maxsize=None) + def _get_graph(self, index): + return self._to_graph(self._data[index]) + def __getitem__(self, index): - return self._to_graph(self._data[index]) # translation in graphs on demand + return self._get_graph(index) def __len__(self): return len(self._data) def _download_file(self, name: str, url: str, path: str) -> None: _LOGGER.info(f"\nDownloading {name} from {url} ...") + try: - with urllib.request.urlopen(url) as response: # nosec B310 - chunk_size = 8192 # 8 KB per chunk + with tqdm.tqdm(unit="B", unit_scale=True, desc=os.path.basename(path)) as progress_bar: - with open(path, "wb") as out_file: - progress = tqdm.tqdm( - total=0, unit="B", unit_scale=True, desc=os.path.basename(path) - ) - while True: - chunk = response.read(chunk_size) - if not chunk: - break - out_file.write(chunk) - progress.update(len(chunk)) - progress.close() + def reporthook(block_num, block_size, total_size): + if progress_bar.total is None and total_size > 0: + progress_bar.total = total_size + progress_bar.update(block_size) + + urllib.request.urlretrieve(url, filename=path, reporthook=reporthook) # nosec B310 _LOGGER.info(f"\nDownload completed: {path}") @@ -169,7 +179,7 @@ def _extract_archive_zip(self, zip_path: str, limit: Optional[int] = None) -> li # selecting .log files log_files = [f for f in zip_ref.namelist() if f.endswith(".log")] - for log_file in tqdm.tqdm(log_files): + for log_file in tqdm.tqdm(log_files, desc="EXTRACT ZIP"): if limit is not None and len(structures) >= limit: break @@ -189,7 +199,7 @@ def _extract_archive_zip(self, zip_path: str, limit: Optional[int] = None) -> li return structures -def create_molecule_data(log_file): +def _create_molecule_data(log_file): try: gaussian_output = gaussian.GaussianOutput(log_file) @@ -279,10 +289,10 @@ def create_molecule_data(log_file): def get_structure_and_data_from_log(log_path: pathlib.Path) -> Optional[ase.Atoms]: - _LOGGER.info("Parsing Gaussian .log file: %s", log_path) + # _LOGGER.info("Parsing Gaussian .log file: %s", log_path) try: - molecule_data = create_molecule_data(log_path) + molecule_data = _create_molecule_data(log_path) if molecule_data is None: _LOGGER.warning("No valid structure in %s", log_path.name) return None @@ -303,7 +313,12 @@ def get_structure_and_data_from_log(log_path: pathlib.Path) -> Optional[ase.Atom atoms.arrays["anisotropy"] = np.array(molecule_data["anisotropy"]) atoms.arrays["eigenvalues"] = np.array(molecule_data["eigenvalues"]) - # print(atoms.arrays["anisotropy"]) + species = molecule_data["species"] + mu_values = np.array([mu_dict[s] for s in species]) + atoms.arrays["mu"] = mu_values + atoms.arrays[keys.EXTERNAL_MAGNETIC_FIELD] = np.zeros(3) + + # print(atoms.arrays["mu"]) return atoms @@ -312,7 +327,7 @@ def get_structure_and_data_from_log(log_path: pathlib.Path) -> Optional[ase.Atom return None -class QM9NmrDataModule(reax.DataModule): +class Qm9NmrDataModule(reax.DataModule): """QM9-NMR data module containing graphs with full NMR tensors and related quantities subdivided in train/val/test and batches""" _max_padding: gcnn.data.GraphPadding = None @@ -368,20 +383,21 @@ def setup(self, stage: "reax.Stage", /) -> None: Defaults to `None. """ - dataset = QM9NmrDataset( - r_max=self._rmax, - data_dir=self._data_dir, - dataset=self._dataset, - atom_keys=self._atom_keys, - limit=self._limit, - ) + if not getattr(self, "dataset", None): + self.dataset = Qm9NmrDataset( + r_max=self._rmax, + data_dir=self._data_dir, + dataset=self._dataset, + atom_keys=self._atom_keys, + limit=self._limit, + ) # load and split dataset only if not loaded already if not self.data_train and not self.data_val and not self.data_test: # Split up the graphs into sets train, val, test = reax.data.random_split( - stage.rng, dataset=dataset, lengths=self._train_val_test_split + stage.rng, dataset=self.dataset, lengths=self._train_val_test_split ) calc_padding = functools.partial( diff --git a/test/test_qm9_nmr.py b/test/test_qm9_nmr.py index e35bf9a..d2fdde7 100644 --- a/test/test_qm9_nmr.py +++ b/test/test_qm9_nmr.py @@ -1,16 +1,16 @@ import numpy as np import pytest -from reax import Generator, Stage +import reax -from e3response.data.qm9_nmr import DATASET_URLS, QM9NmrDataModule, QM9NmrDataset +from e3response.data.qm9_nmr import DATASET_URLS, Qm9NmrDataModule, Qm9NmrDataset @pytest.mark.parametrize("dataset_name", list(DATASET_URLS.keys())) def test_qm9mrdataset_graphs_contain_expected_keys(dataset_name): - dataset = QM9NmrDataset( + dataset = Qm9NmrDataset( dataset=dataset_name, atom_keys=["species", "anisotropy"], - limit=5, + limit=10, ) assert len(dataset) > 0 @@ -29,23 +29,31 @@ def test_qm9mrdataset_graphs_contain_expected_keys(dataset_name): 3, 3, ), f"Wrong NMR tensor shape in graph {i} for dataset {dataset_name}" + assert ( + "NMR_tensors" in graph.nodes + ), f"Graph {i} lacks 'NMR_tensors' for dataset {dataset_name}" + assert isinstance( + graph.nodes["mu"], np.ndarray + ), f"'mu' in graph {i} is not a numpy array for dataset {dataset_name}" + print(graph.nodes["mu"]) @pytest.mark.parametrize("dataset_name", list(DATASET_URLS.keys())) def test_qm9_nmr_dataloader_outputs_correct_graphs(dataset_name): - dm = QM9NmrDataModule( + dm = Qm9NmrDataModule( dataset=dataset_name, - limit=20, - batch_size=8, + train_val_test_split=(0.6, 0.2, 0.2), + limit=5, + batch_size=1, ) - class DummyStage(Stage): + class DummyStage(reax.Stage): def __init__(self): super().__init__( name="dummystage", module=None, strategy=None, - rng=Generator(seed=42), + rng=reax.Generator(seed=42), ) def _step(self, batch, state): @@ -80,3 +88,12 @@ def log(self, state, step_outputs): 3, 3, ), f"Last dims of 'NMR_tensors' must be (3,3), got {nmr_tensors.shape[-2:]}" + + # Check mu + assert "mu" in batch.nodes, f"{loader_fn} batch missing 'mu'" + mu = batch.nodes["mu"] + print(mu) + + assert isinstance(mu, np.ndarray), f"'mu' in {loader_fn} is not a numpy array" + assert mu.ndim == 1, f"'mu' in {loader_fn} has wrong shape {mu.shape}, expected 1D array" + assert not np.any(np.isnan(mu)), f"'mu' in {loader_fn} contains NaNs" From 2f685cc5070c55928a14ac5f4e974ff0d6ff3d2f Mon Sep 17 00:00:00 2001 From: Mattia Ragni Date: Mon, 20 Oct 2025 11:49:18 +0200 Subject: [PATCH 3/6] Added pymatgen to dependencies --- pyproject.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/pyproject.toml b/pyproject.toml index f4e48ed..d04dc24 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,6 +34,7 @@ dependencies = [ "equinox", "reax>=0.2.0", "tensorial>=0.4.2", + "pymatgen==2025.10.7", ] [project.urls] From 1a644194d6fbbe4cb524b5f7a196e8bb8eb396f1 Mon Sep 17 00:00:00 2001 From: Mattia Ragni Date: Mon, 20 Oct 2025 15:26:31 +0200 Subject: [PATCH 4/6] Corrections for pylint --- src/e3response/data/qm9_nmr.py | 95 ++++++++++++++++++---------------- 1 file changed, 51 insertions(+), 44 deletions(-) diff --git a/src/e3response/data/qm9_nmr.py b/src/e3response/data/qm9_nmr.py index 09731ca..572abce 100644 --- a/src/e3response/data/qm9_nmr.py +++ b/src/e3response/data/qm9_nmr.py @@ -6,8 +6,8 @@ import pathlib import re import tempfile -import types -from typing import Any, Callable, Final, Optional, Sequence, TypedDict, Union +from typing import Any, Callable, Final, Optional, Sequence, Union +import urllib.error import urllib.request import zipfile @@ -49,7 +49,10 @@ class Qm9NmrDataset(collections.abc.Sequence[jraph.GraphsTuple]): - """QM9-NMR dataset in different solvents containing graphs with full NMR tensors and related quantities (optional)""" + """ + QM9-NMR dataset in different solvents containing graphs + with full NMR tensors and related quantities (optional). + """ def __init__( self, @@ -65,7 +68,8 @@ def __init__( :param r_max: Maximum cutoff radius for graph construction. :param data_dir: Directory where dataset archives are stored. :param dataset: List of dataset names containing gaussian raw data. - :param atom_keys: name(s) of atom key(s) to extract in the graphs, either a string (for one key) or a list/tuple of strings. + :param tensors: Name(s) of tensor(s) to extract, either a string + (for one tensor) or a list/tuple of strings. :param limit: Maximum number of structures to load as graphs. """ super().__init__() @@ -129,20 +133,24 @@ def __init__( zip_ref.testzip() except (zipfile.BadZipFile, zipfile.LargeZipFile, IOError) as e: _LOGGER.warning( - f"{archive_name} is corrupted or unreadable: {e}, removing corrupted archive ..." + "%s is corrupted or unreadable: %s, removing corrupted archive ...", + archive_name, + e, ) os.remove(archive_path) self._download_file(archive_name, url, archive_path) else: - _LOGGER.info(f"{archive_name} already present and valid at {archive_path}") + _LOGGER.info("%s already present and valid at %s.", archive_name, archive_path) else: - _LOGGER.info(f"{archive_name} not found.") + _LOGGER.info("%s not found.", archive_name) self._download_file(archive_name, url, archive_path) structures = self._extract_archive_zip(archive_path, limit=self._limit) self._data.extend(structures) - @lru_cache(maxsize=None) + self._data_tuple = tuple(self._data) + + @lru_cache(maxsize=None) # pylint: disable=method-cache-max-size-none def _get_graph(self, index): return self._to_graph(self._data[index]) @@ -153,22 +161,25 @@ def __len__(self): return len(self._data) def _download_file(self, name: str, url: str, path: str) -> None: - _LOGGER.info(f"\nDownloading {name} from {url} ...") + _LOGGER.info("\nDownloading %s from %s ...", name, url) try: with tqdm.tqdm(unit="B", unit_scale=True, desc=os.path.basename(path)) as progress_bar: - def reporthook(block_num, block_size, total_size): + def reporthook(_block_num, block_size, total_size): if progress_bar.total is None and total_size > 0: progress_bar.total = total_size progress_bar.update(block_size) urllib.request.urlretrieve(url, filename=path, reporthook=reporthook) # nosec B310 - _LOGGER.info(f"\nDownload completed: {path}") + _LOGGER.info("\nDownload completed: %s", path) + + except urllib.error.URLError as e: + _LOGGER.error("Network error during download of %s: %s", name, e) - except Exception as e: - _LOGGER.error(f"\nError during download: {e}") + except OSError as e: + _LOGGER.error("Filesystem error while writing %s: %s", path, e) def _extract_archive_zip(self, zip_path: str, limit: Optional[int] = None) -> list: @@ -199,6 +210,7 @@ def _extract_archive_zip(self, zip_path: str, limit: Optional[int] = None) -> li return structures +# pylint: disable=R1710 def _create_molecule_data(log_file): try: gaussian_output = gaussian.GaussianOutput(log_file) @@ -210,7 +222,7 @@ def _create_molecule_data(log_file): structure = gaussian_output.final_structure # extraction of data from .log file - with open(log_file, "r") as file: + with open(log_file, "r", encoding="utf-8") as file: log_data = file.read() shielding_pattern = ( @@ -232,35 +244,25 @@ def _create_molecule_data(log_file): matches = re.findall(shielding_pattern, log_data) - molecule_data = [] + atom_list = [] for match in matches: ( atom_number, atom_type, isotropic, anisotropy, - XX, - YX, - ZX, - XY, - YY, - ZY, - XZ, - YZ, - ZZ, + *tensor_vals, eigenvalue1, eigenvalue2, eigenvalue3, ) = match - tensor_matrix = np.fromstring( - " ".join([XX, XY, XZ, YX, YY, YZ, ZX, ZY, ZZ]), dtype=float, sep=" " - ).reshape(3, 3) + tensor_matrix = np.array([float(x) for x in tensor_vals]).reshape(3, 3) - molecule_data.append( + atom_list.append( { "index": int(atom_number), - "specie": atom_type, + "species": atom_type, "tensor": tensor_matrix, "isotropic": float(isotropic), "anisotropy": float(anisotropy), @@ -271,11 +273,10 @@ def _create_molecule_data(log_file): # final dictionary molecule_data = { "structure": structure, - "tensor": [atom["tensor"] for atom in molecule_data], - "isotropic": [atom["isotropic"] for atom in molecule_data], - "anisotropy": [atom["anisotropy"] for atom in molecule_data], - "eigenvalues": [atom["eigenvalues"] for atom in molecule_data], - "species": [atom["specie"] for atom in molecule_data], + **{ + key: [atom[key] for atom in atom_list] + for key in ["tensor", "isotropic", "anisotropy", "eigenvalues", "species"] + }, "ind": list(range(len(structure))), "N": len(structure), } @@ -283,9 +284,10 @@ def _create_molecule_data(log_file): return molecule_data except ValueError as e: - _LOGGER.error(f"Error in file {log_file}: {e}") - except Exception as e: - _LOGGER.error(f"Error while elaborating file {log_file}: {e}") + _LOGGER.error("Error in file %s: %s", log_file, e) + + except (IOError, OSError) as e: + _LOGGER.error("File system error while processing %s: %s", log_file, e) def get_structure_and_data_from_log(log_path: pathlib.Path) -> Optional[ase.Atoms]: @@ -322,13 +324,16 @@ def get_structure_and_data_from_log(log_path: pathlib.Path) -> Optional[ase.Atom return atoms - except Exception as e: + except (ValueError, IOError) as e: _LOGGER.error("Parsing error for %s: %s", log_path, e) - return None + return None class Qm9NmrDataModule(reax.DataModule): - """QM9-NMR data module containing graphs with full NMR tensors and related quantities subdivided in train/val/test and batches""" + """ + QM9-NMR data module containing graphs with full NMR tensors + and related quantities subdivided in train/val/test and batches. + """ _max_padding: gcnn.data.GraphPadding = None @@ -347,7 +352,8 @@ def __init__( :param r_max: Maximum cutoff radius for graph construction. :param data_dir: Directory where dataset archives are stored. :param dataset: List of dataset names containing gaussian raw data. - :param tensors: Name(s) of tensor(s) to extract, either a string (for one tensor) or a list/tuple of strings. + :param tensors: Name(s) of tensor(s) to extract, either a string + (for one tensor) or a list/tuple of strings. :param limit: Maximum number of structures to load as graphs. :param train_val_test_split: The train, validation and test split. :param batch_size: The batch size. Defaults to 64. @@ -355,9 +361,10 @@ def __init__( super().__init__() # Params - self._rmax = r_max self._data_dir: Final[str] = data_dir - self._dataset: Final[str] = dataset + self._dataset: Union[str, Sequence[str]] = dataset + self.dataset: Optional[Qm9NmrDataset] = None + self._rmax = r_max self._atom_keys = atom_keys self._limit = limit self._train_val_test_split: Final[Sequence[Union[int, float]]] = train_val_test_split @@ -383,7 +390,7 @@ def setup(self, stage: "reax.Stage", /) -> None: Defaults to `None. """ - if not getattr(self, "dataset", None): + if self.dataset is None: self.dataset = Qm9NmrDataset( r_max=self._rmax, data_dir=self._data_dir, From 0adc2b6f63e7d47b45f320c58d618d47ce539520 Mon Sep 17 00:00:00 2001 From: Mattia Ragni Date: Tue, 21 Oct 2025 16:28:12 +0200 Subject: [PATCH 5/6] Cache and raise problems corrected + small correction, testing still not working for dowloading issue --- .gitignore | 4 ++++ pyproject.toml | 2 +- src/e3response/data/qm9_nmr.py | 42 +++++++++++++++++++++++++++------- test/test_qm9_nmr.py | 23 ++++++++----------- 4 files changed, 48 insertions(+), 23 deletions(-) diff --git a/.gitignore b/.gitignore index 4581856..01eb851 100644 --- a/.gitignore +++ b/.gitignore @@ -79,3 +79,7 @@ data/* notebooks/* logs/* + +# Cartelle di log e runs +mlruns/ +reax_logs/ diff --git a/pyproject.toml b/pyproject.toml index d04dc24..80a402d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,7 +34,7 @@ dependencies = [ "equinox", "reax>=0.2.0", "tensorial>=0.4.2", - "pymatgen==2025.10.7", + "pymatgen", ] [project.urls] diff --git a/src/e3response/data/qm9_nmr.py b/src/e3response/data/qm9_nmr.py index 572abce..ef88e3a 100644 --- a/src/e3response/data/qm9_nmr.py +++ b/src/e3response/data/qm9_nmr.py @@ -14,8 +14,8 @@ import ase import jraph import numpy as np -from pymatgen.io import gaussian -import pymatgen.io.ase +from pymatgen.io import gaussian # type: ignore +import pymatgen.io.ase # type: ignore import reax from tensorial import gcnn import tqdm @@ -61,6 +61,8 @@ def __init__( dataset: Union[str, Sequence[str]] = "gasphase", atom_keys: Optional[Union[str, Sequence[str]]] = None, limit: Optional[int] = None, + test_mode: bool = False, + test_limit_mb: int = 10, ) -> None: """ Initialize the QM9-NMR dataset. @@ -101,6 +103,8 @@ def __init__( "anisotropy", "eigenvalues", ] + self._test_mode = test_mode + self._test_limit_mb = test_limit_mb if isinstance(atom_keys, str): atom_keys = [atom_keys] @@ -150,16 +154,24 @@ def __init__( self._data_tuple = tuple(self._data) - @lru_cache(maxsize=None) # pylint: disable=method-cache-max-size-none - def _get_graph(self, index): - return self._to_graph(self._data[index]) + @lru_cache(maxsize=100000) + def _get_graph_worker(index): + return self._to_graph(self._data[index]) + + self._get_graph_worker = _get_graph_worker def __getitem__(self, index): - return self._get_graph(index) + return self._get_graph_worker(index) def __len__(self): return len(self._data) + def cache_info(self): + return self._get_graph_worker.cache_info() + + def clear_cache(self): + self._get_graph_worker.cache_clear() + def _download_file(self, name: str, url: str, path: str) -> None: _LOGGER.info("\nDownloading %s from %s ...", name, url) @@ -171,7 +183,20 @@ def reporthook(_block_num, block_size, total_size): progress_bar.total = total_size progress_bar.update(block_size) - urllib.request.urlretrieve(url, filename=path, reporthook=reporthook) # nosec B310 + if getattr(self, "_test_mode", False): + downloaded_mb = progress_bar.n / 1024**2 + if downloaded_mb >= getattr(self, "_test_limit_mb", 10): + raise StopIteration + + try: + urllib.request.urlretrieve( + url, filename=path, reporthook=reporthook + ) # nosec B310 + except StopIteration: + _LOGGER.warning( + "Test mode active: download stopped after %.1f MB.", + getattr(self, "_test_limit_mb", 10), + ) _LOGGER.info("\nDownload completed: %s", path) @@ -210,7 +235,6 @@ def _extract_archive_zip(self, zip_path: str, limit: Optional[int] = None) -> li return structures -# pylint: disable=R1710 def _create_molecule_data(log_file): try: gaussian_output = gaussian.GaussianOutput(log_file) @@ -285,9 +309,11 @@ def _create_molecule_data(log_file): except ValueError as e: _LOGGER.error("Error in file %s: %s", log_file, e) + raise except (IOError, OSError) as e: _LOGGER.error("File system error while processing %s: %s", log_file, e) + raise def get_structure_and_data_from_log(log_path: pathlib.Path) -> Optional[ase.Atoms]: diff --git a/test/test_qm9_nmr.py b/test/test_qm9_nmr.py index d2fdde7..0305c62 100644 --- a/test/test_qm9_nmr.py +++ b/test/test_qm9_nmr.py @@ -6,15 +6,18 @@ @pytest.mark.parametrize("dataset_name", list(DATASET_URLS.keys())) -def test_qm9mrdataset_graphs_contain_expected_keys(dataset_name): - dataset = Qm9NmrDataset( +def test_qm9nmr_dataset_and_dataloader(dataset_name, tmp_path): + ds = Qm9NmrDataset( dataset=dataset_name, atom_keys=["species", "anisotropy"], - limit=10, + limit=5, + test_mode=True, + test_limit_mb=5, + data_dir=tmp_path, ) - assert len(dataset) > 0 + assert len(ds) > 0 - for i, graph in enumerate(dataset): + for i, graph in enumerate(ds): assert graph is not None, f"Graph {i} is None for dataset {dataset_name}" assert hasattr( graph, "nodes" @@ -29,19 +32,12 @@ def test_qm9mrdataset_graphs_contain_expected_keys(dataset_name): 3, 3, ), f"Wrong NMR tensor shape in graph {i} for dataset {dataset_name}" - assert ( - "NMR_tensors" in graph.nodes - ), f"Graph {i} lacks 'NMR_tensors' for dataset {dataset_name}" assert isinstance( graph.nodes["mu"], np.ndarray ), f"'mu' in graph {i} is not a numpy array for dataset {dataset_name}" - print(graph.nodes["mu"]) - -@pytest.mark.parametrize("dataset_name", list(DATASET_URLS.keys())) -def test_qm9_nmr_dataloader_outputs_correct_graphs(dataset_name): dm = Qm9NmrDataModule( - dataset=dataset_name, + dataset=ds, train_val_test_split=(0.6, 0.2, 0.2), limit=5, batch_size=1, @@ -92,7 +88,6 @@ def log(self, state, step_outputs): # Check mu assert "mu" in batch.nodes, f"{loader_fn} batch missing 'mu'" mu = batch.nodes["mu"] - print(mu) assert isinstance(mu, np.ndarray), f"'mu' in {loader_fn} is not a numpy array" assert mu.ndim == 1, f"'mu' in {loader_fn} has wrong shape {mu.shape}, expected 1D array" From 66e87873cff1e2f12bf325d0036f0428d897863f Mon Sep 17 00:00:00 2001 From: Mattia Ragni Date: Wed, 22 Oct 2025 20:18:19 +0200 Subject: [PATCH 6/6] Added mock datasets for qm9 dataset and datamodule testing --- src/e3response/data/qm9_nmr.py | 19 +-------- .../qm9_nmr/QM9nmr_CCl4_logs.zip | Bin 0 -> 67570 bytes .../qm9_nmr/QM9nmr_DMSO_logs.zip | Bin 0 -> 69853 bytes .../mock_datasets/qm9_nmr/QM9nmr_THF_logs.zip | Bin 0 -> 71641 bytes .../qm9_nmr/QM9nmr_acetone_logs.zip | Bin 0 -> 70565 bytes .../qm9_nmr/QM9nmr_gasphase_logs.zip | Bin 0 -> 63951 bytes .../qm9_nmr/QM9nmr_methanol_logs.zip | Bin 0 -> 38260 bytes test/test_qm9_nmr.py | 38 +++++++++++------- 8 files changed, 25 insertions(+), 32 deletions(-) create mode 100644 test/mock_datasets/qm9_nmr/QM9nmr_CCl4_logs.zip create mode 100644 test/mock_datasets/qm9_nmr/QM9nmr_DMSO_logs.zip create mode 100644 test/mock_datasets/qm9_nmr/QM9nmr_THF_logs.zip create mode 100644 test/mock_datasets/qm9_nmr/QM9nmr_acetone_logs.zip create mode 100644 test/mock_datasets/qm9_nmr/QM9nmr_gasphase_logs.zip create mode 100644 test/mock_datasets/qm9_nmr/QM9nmr_methanol_logs.zip diff --git a/src/e3response/data/qm9_nmr.py b/src/e3response/data/qm9_nmr.py index ef88e3a..519f578 100644 --- a/src/e3response/data/qm9_nmr.py +++ b/src/e3response/data/qm9_nmr.py @@ -61,8 +61,6 @@ def __init__( dataset: Union[str, Sequence[str]] = "gasphase", atom_keys: Optional[Union[str, Sequence[str]]] = None, limit: Optional[int] = None, - test_mode: bool = False, - test_limit_mb: int = 10, ) -> None: """ Initialize the QM9-NMR dataset. @@ -103,8 +101,6 @@ def __init__( "anisotropy", "eigenvalues", ] - self._test_mode = test_mode - self._test_limit_mb = test_limit_mb if isinstance(atom_keys, str): atom_keys = [atom_keys] @@ -183,20 +179,7 @@ def reporthook(_block_num, block_size, total_size): progress_bar.total = total_size progress_bar.update(block_size) - if getattr(self, "_test_mode", False): - downloaded_mb = progress_bar.n / 1024**2 - if downloaded_mb >= getattr(self, "_test_limit_mb", 10): - raise StopIteration - - try: - urllib.request.urlretrieve( - url, filename=path, reporthook=reporthook - ) # nosec B310 - except StopIteration: - _LOGGER.warning( - 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