emmet-builders 0.78.3__py3-none-any.whl → 0.86.0__py3-none-any.whl

emmet/builders/molecules/atomic.py

@@ -1,589 +0,0 @@
-from collections import defaultdict
-from datetime import datetime
-from itertools import chain
-from math import ceil
-from typing import Optional, Iterable, Iterator, List, Dict
-
-from maggma.builders import Builder
-from maggma.core import Store
-from maggma.utils import grouper
-
-from emmet.core.qchem.task import TaskDocument
-from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
-from emmet.core.molecules.atomic import (
-    PartialChargesDoc,
-    PartialSpinsDoc,
-    CHARGES_METHODS,
-    SPINS_METHODS,
-)
-from emmet.core.utils import jsanitize
-from emmet.builders.settings import EmmetBuildSettings
-
-
-__author__ = "Evan Spotte-Smith"
-
-SETTINGS = EmmetBuildSettings()
-
-
-class PartialChargesBuilder(Builder):
-    """
-    The PartialChargesBuilder extracts partial charges data from a MoleculeDoc.
-
-    Various methods can be used to define partial charges, including:
-        - Mulliken
-        - Restrained Electrostatic Potential (RESP)
-        - Critic2
-        - Natural Bonding Orbital (NBO) population analysis
-
-    This builder will attempt to build documents for each molecule, in each solvent,
-    with each method. For each molecule-solvent-method combination, the
-    highest-quality data available (based on level of theory and electronic
-    energy) will be used.
-
-    The process is as follows:
-        1. Gather MoleculeDocs by formula
-        2. For each molecule, group all tasks by solvent.
-        3. For each solvent, sort tasks by level of theory and electronic energy
-        4. For each method:
-            4.1. Find task docs with necessary data to calculate partial charges by that method
-            4.2. Take best (defined by level of theory and electronic energy) task
-            4.3. Convert TaskDoc to PartialChargesDoc
-    """
-
-    def __init__(
-        self,
-        tasks: Store,
-        molecules: Store,
-        charges: Store,
-        query: Optional[Dict] = None,
-        methods: Optional[List] = None,
-        settings: Optional[EmmetBuildSettings] = None,
-        **kwargs,
-    ):
-        self.tasks = tasks
-        self.molecules = molecules
-        self.charges = charges
-        self.query = query if query else dict()
-        self.methods = methods if methods else CHARGES_METHODS
-        self.settings = EmmetBuildSettings.autoload(settings)
-        self.kwargs = kwargs
-
-        super().__init__(sources=[tasks, molecules], targets=[charges], **kwargs)
-        # Uncomment in case of issue with mrun not connecting automatically to collections
-        # for i in [self.tasks, self.molecules, self.charges]:
-        #     try:
-        #         i.connect()
-        #     except Exception as e:
-        #         print("Could not connect,", e)
-
-    def ensure_indexes(self):
-        """
-        Ensures indices on the collections needed for building
-        """
-
-        # Basic search index for tasks
-        self.tasks.ensure_index("task_id")
-        self.tasks.ensure_index("last_updated")
-        self.tasks.ensure_index("state")
-        self.tasks.ensure_index("formula_alphabetical")
-
-        # Search index for molecules
-        self.molecules.ensure_index("molecule_id")
-        self.molecules.ensure_index("last_updated")
-        self.molecules.ensure_index("task_ids")
-        self.molecules.ensure_index("formula_alphabetical")
-
-        # Search index for charges
-        self.charges.ensure_index("molecule_id")
-        self.charges.ensure_index("task_id")
-        self.charges.ensure_index("method")
-        self.charges.ensure_index("solvent")
-        self.charges.ensure_index("lot_solvent")
-        self.charges.ensure_index("property_id")
-        self.charges.ensure_index("last_updated")
-        self.charges.ensure_index("formula_alphabetical")
-
-    def prechunk(self, number_splits: int) -> Iterable[Dict]:  # pragma: no cover
-        """Prechunk the builder for distributed computation"""
-
-        temp_query = dict(self.query)
-        temp_query["deprecated"] = False
-
-        self.logger.info("Finding documents to process")
-        all_mols = list(
-            self.molecules.query(
-                temp_query, [self.molecules.key, "formula_alphabetical"]
-            )
-        )
-
-        processed_docs = set([e for e in self.charges.distinct("molecule_id")])
-        to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs
-        to_process_forms = {
-            d["formula_alphabetical"]
-            for d in all_mols
-            if d[self.molecules.key] in to_process_docs
-        }
-
-        N = ceil(len(to_process_forms) / number_splits)
-
-        for formula_chunk in grouper(to_process_forms, N):
-            yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}}
-
-    def get_items(self) -> Iterator[List[Dict]]:
-        """
-        Gets all items to process into partial charges documents.
-        This does no datetime checking; relying on on whether
-        task_ids are included in the charges Store
-
-        Returns:
-            generator or list relevant tasks and molecules to process into documents
-        """
-
-        self.logger.info("Partial charges builder started")
-        self.logger.info("Setting indexes")
-        self.ensure_indexes()
-
-        # Save timestamp to mark buildtime
-        self.timestamp = datetime.utcnow()
-
-        # Get all processed molecules
-        temp_query = dict(self.query)
-        temp_query["deprecated"] = False
-
-        self.logger.info("Finding documents to process")
-        all_mols = list(
-            self.molecules.query(
-                temp_query, [self.molecules.key, "formula_alphabetical"]
-            )
-        )
-
-        processed_docs = set([e for e in self.charges.distinct("molecule_id")])
-        to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs
-        to_process_forms = {
-            d["formula_alphabetical"]
-            for d in all_mols
-            if d[self.molecules.key] in to_process_docs
-        }
-
-        self.logger.info(f"Found {len(to_process_docs)} unprocessed documents")
-        self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas")
-
-        # Set total for builder bars to have a total
-        self.total = len(to_process_forms)
-
-        for formula in to_process_forms:
-            mol_query = dict(temp_query)
-            mol_query["formula_alphabetical"] = formula
-            molecules = list(self.molecules.query(criteria=mol_query))
-
-            yield molecules
-
-    def process_item(self, items: List[Dict]) -> List[Dict]:
-        """
-        Process the tasks into PartialChargesDocs
-
-        Args:
-            tasks List[Dict] : a list of MoleculeDocs in dict form
-
-        Returns:
-            [dict] : a list of new partial charges docs
-        """
-
-        mols = [MoleculeDoc(**item) for item in items]
-        formula = mols[0].formula_alphabetical
-        mol_ids = [m.molecule_id for m in mols]
-        self.logger.debug(f"Processing {formula} : {mol_ids}")
-
-        charges_docs = list()
-
-        for mol in mols:
-            correct_charge_spin = [
-                e
-                for e in mol.entries
-                if e["charge"] == mol.charge
-                and e["spin_multiplicity"] == mol.spin_multiplicity
-            ]
-
-            # Organize by solvent environment
-            by_solvent = defaultdict(list)
-            for entry in correct_charge_spin:
-                by_solvent[entry["solvent"]].append(entry)
-
-            for solvent, entries in by_solvent.items():
-                sorted_entries = sorted(
-                    entries,
-                    key=lambda x: (
-                        sum(evaluate_lot(x["level_of_theory"])),
-                        x["energy"],
-                    ),
-                )
-
-                for method in self.methods:
-                    # For each method, grab entries that have the relevant data
-                    relevant_entries = [
-                        e
-                        for e in sorted_entries
-                        if e.get(method) is not None
-                        or e["output"].get(method) is not None
-                    ]
-
-                    if len(relevant_entries) == 0:
-                        continue
-
-                    # Grab task document of best entry
-                    best_entry = relevant_entries[0]
-                    task = best_entry["task_id"]
-
-                    tdoc = self.tasks.query_one(
-                        {
-                            "task_id": task,
-                            "formula_alphabetical": formula,
-                            "orig": {"$exists": True},
-                        }
-                    )
-
-                    if tdoc is None:
-                        try:
-                            tdoc = self.tasks.query_one(
-                                {
-                                    "task_id": int(task),
-                                    "formula_alphabetical": formula,
-                                    "orig": {"$exists": True},
-                                }
-                            )
-                        except ValueError:
-                            tdoc = None
-
-                    if tdoc is None:
-                        continue
-
-                    task_doc = TaskDocument(**tdoc)
-
-                    if task_doc is None:
-                        continue
-
-                    doc = PartialChargesDoc.from_task(
-                        task_doc,
-                        molecule_id=mol.molecule_id,
-                        preferred_methods=[method],
-                        deprecated=False,
-                    )
-
-                    charges_docs.append(doc)
-
-        self.logger.debug(f"Produced {len(charges_docs)} charges docs for {formula}")
-
-        return jsanitize([doc.model_dump() for doc in charges_docs], allow_bson=True)
-
-    def update_targets(self, items: List[List[Dict]]):
-        """
-        Inserts the new documents into the charges collection
-
-        Args:
-            items [[dict]]: A list of documents to update
-        """
-
-        docs = list(chain.from_iterable(items))  # type: ignore
-
-        # Add timestamp
-        for item in docs:
-            item.update(
-                {
-                    "_bt": self.timestamp,
-                }
-            )
-
-        molecule_ids = list({item["molecule_id"] for item in docs})
-
-        if len(items) > 0:
-            self.logger.info(f"Updating {len(docs)} partial charges documents")
-            self.charges.remove_docs({self.charges.key: {"$in": molecule_ids}})
-            # Neither molecule_id nor method need to be unique, but the combination must be
-            self.charges.update(
-                docs=docs,
-                key=["molecule_id", "method", "solvent"],
-            )
-        else:
-            self.logger.info("No items to update")
-
-
-class PartialSpinsBuilder(Builder):
-    """
-    The PartialSpinsBuilder extracts partial spin data from a MoleculeDoc.
-
-    Various methods can be used to define partial atomic spins, including:
-        - Mulliken
-        - Natural Bonding Orbital (NBO) population analysis
-
-    This builder will attempt to build documents for each molecule, in each solvent,
-    with each method. For each molecule-method combination, the highest-quality
-    data available (based on level of theory and electronic energy) will be used.
-
-    The process is as follows:
-        1. Gather MoleculeDocs by formula
-        2. For each molecule, group all tasks by solvent.
-        3. For each solvent, sort tasks by level of theory and electronic energy
-        4. For each method:
-            4.1. Find task docs with necessary data to calculate partial charges by that method
-            4.2. Take best (defined by level of theory and electronic energy) task
-            4.3. Convert TaskDoc to PartialSpinsDoc
-    """
-
-    def __init__(
-        self,
-        tasks: Store,
-        molecules: Store,
-        spins: Store,
-        query: Optional[Dict] = None,
-        methods: Optional[List] = None,
-        settings: Optional[EmmetBuildSettings] = None,
-        **kwargs,
-    ):
-        self.tasks = tasks
-        self.molecules = molecules
-        self.spins = spins
-        self.query = query if query else dict()
-        self.methods = methods if methods else SPINS_METHODS
-        self.settings = EmmetBuildSettings.autoload(settings)
-        self.kwargs = kwargs
-
-        super().__init__(sources=[tasks, molecules], targets=[spins], **kwargs)
-        # Uncomment in case of issue with mrun not connecting automatically to collections
-        # for i in [self.tasks, self.molecules, self.spins]:
-        #     try:
-        #         i.connect()
-        #     except Exception as e:
-        #         print("Could not connect,", e)
-
-    def ensure_indexes(self):
-        """
-        Ensures indices on the collections needed for building
-        """
-
-        # Basic search index for tasks
-        self.tasks.ensure_index("task_id")
-        self.tasks.ensure_index("last_updated")
-        self.tasks.ensure_index("state")
-        self.tasks.ensure_index("formula_alphabetical")
-
-        # Search index for molecules
-        self.molecules.ensure_index("molecule_id")
-        self.molecules.ensure_index("last_updated")
-        self.molecules.ensure_index("task_ids")
-        self.molecules.ensure_index("formula_alphabetical")
-
-        # Search index for spins
-        self.spins.ensure_index("molecule_id")
-        self.spins.ensure_index("task_id")
-        self.spins.ensure_index("method")
-        self.spins.ensure_index("solvent")
-        self.spins.ensure_index("lot_solvent")
-        self.spins.ensure_index("property_id")
-        self.spins.ensure_index("last_updated")
-        self.spins.ensure_index("formula_alphabetical")
-
-    def prechunk(self, number_splits: int) -> Iterable[Dict]:  # pragma: no cover
-        """Prechunk the builder for distributed computation"""
-
-        temp_query = dict(self.query)
-        temp_query["deprecated"] = False
-
-        self.logger.info("Finding documents to process")
-        all_mols = list(
-            self.molecules.query(
-                temp_query, [self.molecules.key, "formula_alphabetical"]
-            )
-        )
-
-        processed_docs = set([e for e in self.spins.distinct("molecule_id")])
-        to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs
-        to_process_forms = {
-            d["formula_alphabetical"]
-            for d in all_mols
-            if d[self.molecules.key] in to_process_docs
-        }
-
-        N = ceil(len(to_process_forms) / number_splits)
-
-        for formula_chunk in grouper(to_process_forms, N):
-            yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}}
-
-    def get_items(self) -> Iterator[List[Dict]]:
-        """
-        Gets all items to process into partial spins documents.
-        This does no datetime checking; relying on on whether
-        task_ids are included in the spins Store
-
-        Returns:
-            generator or list relevant tasks and molecules to process into documents
-        """
-
-        self.logger.info("Partial spins builder started")
-        self.logger.info("Setting indexes")
-        self.ensure_indexes()
-
-        # Save timestamp to mark buildtime
-        self.timestamp = datetime.utcnow()
-
-        # Get all processed molecules
-        temp_query = dict(self.query)
-        temp_query["deprecated"] = False
-
-        self.logger.info("Finding documents to process")
-        all_mols = list(
-            self.molecules.query(
-                temp_query, [self.molecules.key, "formula_alphabetical"]
-            )
-        )
-
-        processed_docs = set([e for e in self.spins.distinct("molecule_id")])
-        to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs
-        to_process_forms = {
-            d["formula_alphabetical"]
-            for d in all_mols
-            if d[self.molecules.key] in to_process_docs
-        }
-
-        self.logger.info(f"Found {len(to_process_docs)} unprocessed documents")
-        self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas")
-
-        # Set total for builder bars to have a total
-        self.total = len(to_process_forms)
-
-        for formula in to_process_forms:
-            mol_query = dict(temp_query)
-            mol_query["formula_alphabetical"] = formula
-            molecules = list(self.molecules.query(criteria=mol_query))
-
-            yield molecules
-
-    def process_item(self, items: List[Dict]) -> List[Dict]:
-        """
-        Process the tasks into PartialSpinsDocs
-
-        Args:
-            tasks List[Dict] : a list of MoleculeDocs in dict form
-
-        Returns:
-            [dict] : a list of new partial spins docs
-        """
-
-        mols = [MoleculeDoc(**item) for item in items]
-        formula = mols[0].formula_alphabetical
-        mol_ids = [m.molecule_id for m in mols]
-        self.logger.debug(f"Processing {formula} : {mol_ids}")
-
-        spins_docs = list()
-
-        for mol in mols:
-            # Molecule with spin multiplicity 1 has no partial spins
-            if mol.spin_multiplicity == 1:
-                continue
-
-            correct_charge_spin = [
-                e
-                for e in mol.entries
-                if e["charge"] == mol.charge
-                and e["spin_multiplicity"] == mol.spin_multiplicity
-            ]
-
-            # Organize by solvent environment
-            by_solvent = defaultdict(list)
-            for entry in correct_charge_spin:
-                by_solvent[entry["solvent"]].append(entry)
-
-            for solvent, entries in by_solvent.items():
-                sorted_entries = sorted(
-                    entries,
-                    key=lambda x: (
-                        sum(evaluate_lot(x["level_of_theory"])),
-                        x["energy"],
-                    ),
-                )
-
-                for method in self.methods:
-                    # For each method, grab entries that have the relevant data
-                    relevant_entries = [
-                        e
-                        for e in sorted_entries
-                        if e.get(method) is not None
-                        or e["output"].get(method) is not None
-                    ]
-
-                    if len(relevant_entries) == 0:
-                        continue
-
-                    # Grab task document of best entry
-                    best_entry = relevant_entries[0]
-                    task = best_entry["task_id"]
-
-                    tdoc = self.tasks.query_one(
-                        {
-                            "task_id": task,
-                            "formula_alphabetical": formula,
-                            "orig": {"$exists": True},
-                        }
-                    )
-
-                    if tdoc is None:
-                        try:
-                            tdoc = self.tasks.query_one(
-                                {
-                                    "task_id": int(task),
-                                    "formula_alphabetical": formula,
-                                    "orig": {"$exists": True},
-                                }
-                            )
-                        except ValueError:
-                            tdoc = None
-
-                    if tdoc is None:
-                        continue
-
-                    task_doc = TaskDocument(**tdoc)
-
-                    doc = PartialSpinsDoc.from_task(
-                        task_doc,
-                        molecule_id=mol.molecule_id,
-                        preferred_methods=[method],
-                        deprecated=False,
-                    )
-
-                    spins_docs.append(doc)
-
-        self.logger.debug(
-            f"Produced {len(spins_docs)} partial spins docs for {formula}"
-        )
-
-        return jsanitize([doc.model_dump() for doc in spins_docs], allow_bson=True)
-
-    def update_targets(self, items: List[List[Dict]]):
-        """
-        Inserts the new documents into the spins collection
-
-        Args:
-            items [[dict]]: A list of documents to update
-        """
-
-        docs = list(chain.from_iterable(items))  # type: ignore
-
-        # Add timestamp
-        for item in docs:
-            item.update(
-                {
-                    "_bt": self.timestamp,
-                }
-            )
-
-        molecule_ids = list({item["molecule_id"] for item in docs})
-
-        if len(items) > 0:
-            self.logger.info(f"Updating {len(docs)} partial spins documents")
-            self.spins.remove_docs({self.spins.key: {"$in": molecule_ids}})
-            # Neither molecule_id nor method need to be unique, but the combination must be
-            self.spins.update(
-                docs=docs,
-                key=["molecule_id", "method", "solvent"],
-            )
-        else:
-            self.logger.info("No items to update")