emmet-builders 0.84.1__py3-none-any.whl → 0.84.2__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- emmet/builders/abinit/phonon.py +22 -24
- emmet/builders/materials/alloys.py +9 -9
- emmet/builders/materials/corrected_entries.py +10 -10
- emmet/builders/materials/electrodes.py +12 -10
- emmet/builders/materials/provenance.py +3 -3
- emmet/builders/utils.py +15 -13
- emmet/builders/vasp/mp_potcar_stats.json.gz +0 -0
- emmet_builders-0.84.2.dist-info/METADATA +52 -0
- {emmet_builders-0.84.1.dist-info → emmet_builders-0.84.2.dist-info}/RECORD +11 -11
- {emmet_builders-0.84.1.dist-info → emmet_builders-0.84.2.dist-info}/WHEEL +1 -1
- emmet_builders-0.84.1.dist-info/METADATA +0 -50
- {emmet_builders-0.84.1.dist-info → emmet_builders-0.84.2.dist-info}/top_level.txt +0 -0
emmet/builders/abinit/phonon.py
CHANGED
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@@ -1,41 +1,39 @@
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import tempfile
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import os
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import tempfile
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from math import ceil
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from
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from typing import Dict, Iterator, List, Optional, Tuple
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import numpy as np
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from
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from abipy.abio.inputs import AnaddbInput
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from abipy.core.abinit_units import eV_to_THz
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from abipy.dfpt.anaddbnc import AnaddbNcFile
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from abipy.dfpt.ddb import AnaddbError, DdbFile, DielectricTensorGenerator
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from abipy.dfpt.phonons import PhononBands
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from abipy.flowtk.tasks import AnaddbTask, TaskManager
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from maggma.builders import Builder
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from maggma.core import Store
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from maggma.utils import grouper
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from pymatgen.core.structure import Structure
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from pymatgen.io.abinit.abiobjects import KSampling
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from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
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from pymatgen.phonon.dos import CompletePhononDos
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from pymatgen.phonon.ir_spectra import IRDielectricTensor
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from pymatgen.core.structure import Structure
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from pymatgen.io.abinit.abiobjects import KSampling
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from pymatgen.symmetry.bandstructure import HighSymmKpath
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from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
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from
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from abipy.abio.inputs import AnaddbInput
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from abipy.flowtk.tasks import AnaddbTask, TaskManager
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from abipy.dfpt.ddb import AnaddbError, DielectricTensorGenerator, DdbFile
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from abipy.dfpt.phonons import PhononBands
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from abipy.core.abinit_units import eV_to_THz
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from maggma.builders import Builder
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from maggma.core import Store
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from pymatgen.symmetry.bandstructure import HighSymmKpath
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from emmet.builders.settings import EmmetBuildSettings
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from emmet.core.phonon import (
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PhononWarnings,
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ThermodynamicProperties,
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AbinitPhonon,
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)
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from emmet.core.phonon import (
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PhononDos,
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Ddb,
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PhononBandStructure,
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PhononDos,
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PhononWarnings,
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PhononWebsiteBS,
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Ddb,
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ThermalDisplacement,
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ThermodynamicProperties,
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VibrationalEnergy,
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)
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from emmet.core.polar import
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from emmet.core.polar import BornEffectiveCharges, DielectricDoc, IRDielectric
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from emmet.core.utils import jsanitize
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SETTINGS = EmmetBuildSettings()
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)
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ph_bs_sl = PhononBandStructureSymmLine(
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qpoints=qpts,
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qpoints=qpts, # type: ignore[arg-type]
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frequencies=ph_freqs,
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lattice=structure.reciprocal_lattice,
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has_nac=phbands.non_anal_ph is not None,
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from itertools import
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from typing import
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from itertools import chain, combinations
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from typing import Dict, List, Tuple, Union
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from tqdm import tqdm
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from maggma.builders import Builder
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from pymatgen.core.structure import Structure
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from matminer.datasets import load_dataset
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from emmet.core.thermo import ThermoType
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from pymatgen.analysis.alloys.core import (
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AlloyPair,
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InvalidAlloy,
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KNOWN_ANON_FORMULAS,
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AlloyMember,
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AlloyPair,
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AlloySystem,
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InvalidAlloy,
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)
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from pymatgen.core.structure import Structure
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from tqdm import tqdm
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from emmet.core.thermo import ThermoType
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# rough sort of ANON_FORMULAS by "complexity"
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ANON_FORMULAS = sorted(KNOWN_ANON_FORMULAS, key=lambda af: len(af))
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@@ -291,7 +291,7 @@ class AlloyPairMemberBuilder(Builder):
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is_ordered=structure.is_ordered,
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x=pair.get_x(structure.composition),
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)
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pair_members["members"].append(member.as_dict())
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pair_members["members"].append(member.as_dict()) # type: ignore[attr-defined]
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except Exception as exc:
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print(f"Exception for {db_id}: {exc}")
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if pair_members["members"]:
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import copy
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import warnings
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from collections import defaultdict
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from datetime import datetime
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from itertools import chain
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from typing import Dict, Iterable, Iterator, List, Optional
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from math import ceil
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from datetime import datetime
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from typing import Dict, Iterable, Iterator, List, Optional, Union
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from maggma.core import Builder, Store
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from maggma.utils import grouper
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from pymatgen.entries.computed_entries import ComputedStructureEntry
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from pymatgen.entries.compatibility import Compatibility
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from pymatgen.entries.computed_entries import ComputedStructureEntry
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from emmet.
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from emmet.builders.utils import chemsys_permutations, HiddenPrints
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from emmet.core.thermo import ThermoType
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from emmet.builders.utils import HiddenPrints, chemsys_permutations
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from emmet.core.corrected_entries import CorrectedEntriesDoc
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from emmet.core.thermo import ThermoType
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from emmet.core.utils import jsanitize
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class CorrectedEntriesBuilder(Builder):
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corrected_entries: Store,
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oxidation_states: Optional[Store] = None,
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query: Optional[Dict] = None,
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compatibility: Optional[List[Compatibility]] = None,
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compatibility: Optional[Union[List[Compatibility], List[None]]] = [None],
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chunk_size: int = 1000,
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**kwargs,
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self.materials = materials
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self.query = query if query else {}
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self.corrected_entries = corrected_entries
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self.compatibility = compatibility
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self.compatibility = compatibility
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self.oxidation_states = oxidation_states
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self.chunk_size = chunk_size
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self._entries_cache: Dict[str, List[
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self._entries_cache: Dict[str, List[Dict]] = defaultdict(list)
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if self.corrected_entries.key != "chemsys":
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warnings.warn(
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import operator
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from collections import defaultdict
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from pymatgen.analysis.phase_diagram import Composition, PhaseDiagram
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from pymatgen.entries.compatibility import MaterialsProject2020Compatibility
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from pymatgen.
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from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
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from emmet.
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from emmet.builders.settings import EmmetBuildSettings
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from emmet.core.electrode import ConversionElectrodeDoc, InsertionElectrodeDoc
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def s_hash(el):
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# Get lowest material_id with matching composition
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material_ids = [
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if x.composition.reduced_formula == v[1].reduced_formula
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else None
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)
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)(e)
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relevant_entry_data.append((e.energy_per_atom, e.entry_id)) # type: ignore[attr-defined]
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struc = Structure.from_dict(snl)
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struc.snl = SNLDict(**snl) # type: ignore[attr-defined]
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snl_groups[snl_sg].append(struc)
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mat_sg = get_sg(Structure.from_dict(mat["structure"]))
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emmet/builders/utils.py
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from pymatgen.core import Structure
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from pymatgen.io.vasp.inputs import PotcarSingle
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# fallback method for validation - use header hash and symbol
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# whereas the ***correct*** field is `header`
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summary_stats["hash"] = potcar.md5_header_hash
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summary_stats = [summary_stats]
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summary_stats["titel"] = potcar.header # type: ignore[assignment]
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summary_stats["hash"] = potcar.md5_header_hash # type: ignore[assignment]
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summary_stats = [summary_stats] # type: ignore[assignment]
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summary_stats = []
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summary_stats = [] # type: ignore[assignment]
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summary_stats += [
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summary_stats += [ # type: ignore[operator]
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Binary file
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Metadata-Version: 2.1
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Name: emmet-builders
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Version: 0.84.2
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Summary: Builders for the Emmet Library
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Home-page: https://github.com/materialsproject/emmet
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Author: The Materials Project
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Author-email: feedback@materialsproject.org
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License: modified BSD
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Platform: UNKNOWN
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Requires-Python: >=3.9
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Description-Content-Type: text/markdown
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Requires-Dist: emmet-core[all]
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Requires-Dist: maggma>=0.57.6
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Requires-Dist: matminer>=0.9.1
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Requires-Dist: solvation-analysis>=0.4.0
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Requires-Dist: MDAnalysis>=2.7.0
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Provides-Extra: docs
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Requires-Dist: mkdocs; extra == "docs"
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Requires-Dist: mkdocs-material<8.3; extra == "docs"
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The Materials API Toolkit for the Materials Project. Emmet defines the core models, data pipelines, the API server, and the convenience CLI.
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