emmet-builders 0.84.9rc0__py3-none-any.whl → 0.84.10rc0__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.

Potentially problematic release.


This version of emmet-builders might be problematic. Click here for more details.

Files changed (31) hide show
  1. emmet/builders/abinit/phonon.py +5 -1
  2. emmet/builders/abinit/sound_velocity.py +5 -1
  3. emmet/builders/materials/absorption_spectrum.py +6 -1
  4. emmet/builders/materials/corrected_entries.py +7 -1
  5. emmet/builders/materials/dielectric.py +7 -1
  6. emmet/builders/materials/elasticity.py +8 -1
  7. emmet/builders/materials/electrodes.py +6 -1
  8. emmet/builders/materials/magnetism.py +7 -1
  9. emmet/builders/materials/optimade.py +5 -1
  10. emmet/builders/materials/provenance.py +5 -1
  11. emmet/builders/materials/thermo.py +8 -2
  12. emmet/builders/matscholar/missing_compositions.py +5 -1
  13. emmet/builders/molecules/atomic.py +7 -1
  14. emmet/builders/molecules/bonds.py +7 -1
  15. emmet/builders/molecules/electric.py +7 -1
  16. emmet/builders/molecules/metal_binding.py +6 -1
  17. emmet/builders/molecules/orbitals.py +6 -1
  18. emmet/builders/molecules/redox.py +8 -1
  19. emmet/builders/molecules/summary.py +9 -1
  20. emmet/builders/molecules/thermo.py +8 -1
  21. emmet/builders/molecules/trajectory.py +7 -1
  22. emmet/builders/molecules/vibration.py +6 -1
  23. emmet/builders/qchem/molecules.py +13 -6
  24. emmet/builders/utils.py +7 -3
  25. emmet/builders/vasp/materials.py +7 -1
  26. emmet/builders/vasp/task_validator.py +2 -1
  27. {emmet_builders-0.84.9rc0.dist-info → emmet_builders-0.84.10rc0.dist-info}/METADATA +2 -1
  28. emmet_builders-0.84.10rc0.dist-info/RECORD +54 -0
  29. emmet_builders-0.84.9rc0.dist-info/RECORD +0 -54
  30. {emmet_builders-0.84.9rc0.dist-info → emmet_builders-0.84.10rc0.dist-info}/WHEEL +0 -0
  31. {emmet_builders-0.84.9rc0.dist-info → emmet_builders-0.84.10rc0.dist-info}/top_level.txt +0 -0
@@ -1,7 +1,6 @@
1
1
  import os
2
2
  import tempfile
3
3
  from math import ceil
4
- from typing import Iterator
5
4
 
6
5
  import numpy as np
7
6
  from abipy.abio.inputs import AnaddbInput
@@ -36,6 +35,11 @@ from emmet.core.phonon import (
36
35
  from emmet.core.polar import BornEffectiveCharges, DielectricDoc, IRDielectric
37
36
  from emmet.core.utils import jsanitize
38
37
 
38
+ from typing import TYPE_CHECKING
39
+
40
+ if TYPE_CHECKING:
41
+ from collections.abc import Iterator
42
+
39
43
  SETTINGS = EmmetBuildSettings()
40
44
 
41
45
 
@@ -1,7 +1,6 @@
1
1
  import tempfile
2
2
  import traceback
3
3
  from math import ceil
4
- from typing import Iterator
5
4
 
6
5
  from abipy.dfpt.ddb import DdbFile
7
6
  from abipy.dfpt.vsound import SoundVelocity as AbiSoundVelocity
@@ -13,6 +12,11 @@ from maggma.utils import grouper
13
12
  from emmet.core.phonon import SoundVelocity
14
13
  from emmet.core.utils import jsanitize
15
14
 
15
+ from typing import TYPE_CHECKING
16
+
17
+ if TYPE_CHECKING:
18
+ from collections.abc import Iterator
19
+
16
20
 
17
21
  class SoundVelocityBuilder(Builder):
18
22
  def __init__(
@@ -1,5 +1,5 @@
1
+ from __future__ import annotations
1
2
  from math import ceil
2
- from typing import Iterator
3
3
 
4
4
  import numpy as np
5
5
  from maggma.builders import Builder
@@ -10,6 +10,11 @@ from pymatgen.core.structure import Structure
10
10
  from emmet.core.absorption import AbsorptionDoc
11
11
  from emmet.core.utils import jsanitize
12
12
 
13
+ from typing import TYPE_CHECKING
14
+
15
+ if TYPE_CHECKING:
16
+ from collections.abc import Iterator
17
+
13
18
 
14
19
  class AbsorptionBuilder(Builder):
15
20
  def __init__(
@@ -1,10 +1,11 @@
1
+ from __future__ import annotations
2
+
1
3
  import copy
2
4
  import warnings
3
5
  from collections import defaultdict
4
6
  from datetime import datetime
5
7
  from itertools import chain
6
8
  from math import ceil
7
- from typing import Iterable, Iterator
8
9
 
9
10
  from maggma.core import Builder, Store
10
11
  from maggma.utils import grouper
@@ -16,6 +17,11 @@ from emmet.core.corrected_entries import CorrectedEntriesDoc
16
17
  from emmet.core.thermo import ThermoType
17
18
  from emmet.core.utils import jsanitize
18
19
 
20
+ from typing import TYPE_CHECKING
21
+
22
+ if TYPE_CHECKING:
23
+ from collections.abc import Iterable, Iterator
24
+
19
25
 
20
26
  class CorrectedEntriesBuilder(Builder):
21
27
  def __init__(
@@ -1,5 +1,6 @@
1
+ from __future__ import annotations
2
+
1
3
  from math import ceil
2
- from typing import Iterator
3
4
 
4
5
  import numpy as np
5
6
  from maggma.builders import Builder
@@ -10,6 +11,11 @@ from pymatgen.core.structure import Structure
10
11
  from emmet.core.polar import DielectricDoc
11
12
  from emmet.core.utils import jsanitize
12
13
 
14
+ from typing import TYPE_CHECKING
15
+
16
+ if TYPE_CHECKING:
17
+ from collections.abc import Iterator
18
+
13
19
 
14
20
  class DielectricBuilder(Builder):
15
21
  def __init__(
@@ -17,8 +17,9 @@ The build proceeds in the below steps:
17
17
  7. Fit the elastic tensor.
18
18
  """
19
19
 
20
+ from __future__ import annotations
21
+
20
22
  from datetime import datetime
21
- from typing import Any, Generator
22
23
 
23
24
  import numpy as np
24
25
  from maggma.core import Builder, Store
@@ -33,6 +34,12 @@ from emmet.core.mpid import MPID
33
34
  from emmet.core.utils import jsanitize
34
35
  from emmet.core.vasp.calc_types import CalcType
35
36
 
37
+ from typing import TYPE_CHECKING
38
+
39
+ if TYPE_CHECKING:
40
+ from collections.abc import Generator
41
+ from typing import Any
42
+
36
43
 
37
44
  class ElasticityBuilder(Builder):
38
45
  def __init__(
@@ -4,7 +4,6 @@ from datetime import datetime
4
4
  from functools import lru_cache
5
5
  from itertools import chain
6
6
  from math import ceil
7
- from typing import Any, Iterator
8
7
 
9
8
  from maggma.builders import Builder
10
9
  from maggma.stores import MongoStore
@@ -18,6 +17,12 @@ from emmet.core.electrode import ConversionElectrodeDoc, InsertionElectrodeDoc
18
17
  from emmet.core.structure_group import StructureGroupDoc, _get_id_lexi
19
18
  from emmet.core.utils import jsanitize
20
19
 
20
+ from typing import TYPE_CHECKING
21
+
22
+ if TYPE_CHECKING:
23
+ from typing import Any
24
+ from collections.abc import Iterator
25
+
21
26
 
22
27
  def s_hash(el):
23
28
  return el.data["comp_delith"]
@@ -1,5 +1,6 @@
1
+ from __future__ import annotations
2
+
1
3
  from math import ceil
2
- from typing import Iterator
3
4
 
4
5
  from maggma.builders import Builder
5
6
  from maggma.stores import Store
@@ -9,6 +10,11 @@ from pymatgen.core.structure import Structure
9
10
  from emmet.core.magnetism import MagnetismDoc
10
11
  from emmet.core.utils import jsanitize
11
12
 
13
+ from typing import TYPE_CHECKING
14
+
15
+ if TYPE_CHECKING:
16
+ from collections.abc import Iterator
17
+
12
18
  __author__ = "Shyam Dwaraknath <shyamd@lbl.gov>, Matthew Horton <mkhorton@lbl.gov>"
13
19
 
14
20
 
@@ -1,5 +1,4 @@
1
1
  from math import ceil
2
- from typing import Iterator
3
2
 
4
3
  from maggma.builders import Builder
5
4
  from maggma.core import Store
@@ -9,6 +8,11 @@ from pymatgen.core.structure import Structure
9
8
  from emmet.core.optimade import OptimadeMaterialsDoc
10
9
  from emmet.core.utils import jsanitize
11
10
 
11
+ from typing import TYPE_CHECKING
12
+
13
+ if TYPE_CHECKING:
14
+ from collections.abc import Iterator
15
+
12
16
 
13
17
  class OptimadeMaterialsBuilder(Builder):
14
18
  def __init__(
@@ -1,7 +1,6 @@
1
1
  from collections import defaultdict
2
2
  from datetime import datetime
3
3
  from math import ceil
4
- from typing import Iterable
5
4
 
6
5
  from maggma.core import Builder, Store
7
6
  from maggma.utils import grouper
@@ -12,6 +11,11 @@ from emmet.builders.settings import EmmetBuildSettings
12
11
  from emmet.core.provenance import ProvenanceDoc, SNLDict
13
12
  from emmet.core.utils import get_sg, jsanitize
14
13
 
14
+ from typing import TYPE_CHECKING
15
+
16
+ if TYPE_CHECKING:
17
+ from collections.abc import Iterable
18
+
15
19
 
16
20
  class ProvenanceBuilder(Builder):
17
21
  def __init__(
@@ -1,8 +1,9 @@
1
+ from __future__ import annotations
2
+
1
3
  import warnings
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterator, Set
6
7
 
7
8
  from maggma.core import Builder, Store
8
9
  from maggma.stores import S3Store
@@ -15,6 +16,11 @@ from emmet.builders.utils import HiddenPrints
15
16
  from emmet.core.thermo import PhaseDiagramDoc, ThermoDoc
16
17
  from emmet.core.utils import jsanitize
17
18
 
19
+ from typing import TYPE_CHECKING
20
+
21
+ if TYPE_CHECKING:
22
+ from collections.abc import Iterator
23
+
18
24
 
19
25
  class ThermoBuilder(Builder):
20
26
  def __init__(
@@ -49,7 +55,7 @@ class ThermoBuilder(Builder):
49
55
  self.phase_diagram = phase_diagram
50
56
  self.num_phase_diagram_eles = num_phase_diagram_eles
51
57
  self.chunk_size = chunk_size
52
- self._completed_tasks: Set[str] = set()
58
+ self._completed_tasks: set[str] = set()
53
59
 
54
60
  if self.thermo.key != "thermo_id":
55
61
  warnings.warn(
@@ -1,13 +1,17 @@
1
1
  import itertools
2
2
  from itertools import combinations
3
3
  from math import ceil
4
- from typing import Iterator
5
4
 
6
5
  from maggma.core import Builder
7
6
  from maggma.stores import MongoStore, MongoURIStore, S3Store
8
7
  from maggma.utils import grouper
9
8
  from pymatgen.core import Composition, Element
10
9
 
10
+ from typing import TYPE_CHECKING
11
+
12
+ if TYPE_CHECKING:
13
+ from collections.abc import Iterator
14
+
11
15
 
12
16
  class MissingCompositionsBuilder(Builder):
13
17
  """
@@ -1,8 +1,9 @@
1
+ from __future__ import annotations
2
+
1
3
  from collections import defaultdict
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
6
7
 
7
8
  from maggma.builders import Builder
8
9
  from maggma.core import Store
@@ -19,6 +20,11 @@ from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
19
20
  from emmet.core.qchem.task import TaskDocument
20
21
  from emmet.core.utils import jsanitize
21
22
 
23
+ from typing import TYPE_CHECKING
24
+
25
+ if TYPE_CHECKING:
26
+ from collections.abc import Iterable, Iterator
27
+
22
28
  __author__ = "Evan Spotte-Smith"
23
29
 
24
30
  SETTINGS = EmmetBuildSettings()
@@ -1,8 +1,9 @@
1
+ from __future__ import annotations
2
+
1
3
  from collections import defaultdict
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
6
7
 
7
8
  from maggma.builders import Builder
8
9
  from maggma.core import Store
@@ -14,6 +15,11 @@ from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
14
15
  from emmet.core.qchem.task import TaskDocument
15
16
  from emmet.core.utils import jsanitize
16
17
 
18
+ from typing import TYPE_CHECKING
19
+
20
+ if TYPE_CHECKING:
21
+ from collections.abc import Iterable, Iterator
22
+
17
23
  __author__ = "Evan Spotte-Smith"
18
24
 
19
25
  SETTINGS = EmmetBuildSettings()
@@ -1,8 +1,9 @@
1
+ from __future__ import annotations
2
+
1
3
  from collections import defaultdict
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
6
7
 
7
8
  from maggma.builders import Builder
8
9
  from maggma.core import Store
@@ -14,6 +15,11 @@ from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
14
15
  from emmet.core.qchem.task import TaskDocument
15
16
  from emmet.core.utils import jsanitize
16
17
 
18
+ from typing import TYPE_CHECKING
19
+
20
+ if TYPE_CHECKING:
21
+ from collections.abc import Iterable, Iterator
22
+
17
23
  __author__ = "Evan Spotte-Smith"
18
24
 
19
25
  SETTINGS = EmmetBuildSettings()
@@ -1,8 +1,10 @@
1
+ from __future__ import annotations
2
+
1
3
  import copy
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
7
+ from typing import TYPE_CHECKING
6
8
 
7
9
  from maggma.builders import Builder
8
10
  from maggma.core import Store
@@ -18,6 +20,9 @@ from emmet.core.molecules.thermo import MoleculeThermoDoc
18
20
  from emmet.core.qchem.molecule import MoleculeDoc
19
21
  from emmet.core.utils import jsanitize
20
22
 
23
+ if TYPE_CHECKING:
24
+ from collections.abc import Iterable, Iterator
25
+
21
26
  __author__ = "Evan Spotte-Smith"
22
27
 
23
28
  SETTINGS = EmmetBuildSettings()
@@ -1,8 +1,10 @@
1
+ from __future__ import annotations
2
+
1
3
  from collections import defaultdict
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
7
+ from typing import TYPE_CHECKING
6
8
 
7
9
  from maggma.builders import Builder
8
10
  from maggma.core import Store
@@ -14,6 +16,9 @@ from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
14
16
  from emmet.core.qchem.task import TaskDocument
15
17
  from emmet.core.utils import jsanitize
16
18
 
19
+ if TYPE_CHECKING:
20
+ from collections.abc import Iterable, Iterator
21
+
17
22
  __author__ = "Evan Spotte-Smith"
18
23
 
19
24
  SETTINGS = EmmetBuildSettings()
@@ -1,9 +1,10 @@
1
+ from __future__ import annotations
2
+
1
3
  import copy
2
4
  from collections import defaultdict
3
5
  from datetime import datetime
4
6
  from itertools import chain, groupby
5
7
  from math import ceil
6
- from typing import Any, Iterable, Iterator
7
8
 
8
9
  from maggma.builders import Builder
9
10
  from maggma.core import Store
@@ -17,6 +18,12 @@ from emmet.core.qchem.molecule import MoleculeDoc
17
18
  from emmet.core.qchem.task import TaskDocument
18
19
  from emmet.core.utils import confirm_molecule, get_graph_hash, jsanitize
19
20
 
21
+ from typing import TYPE_CHECKING
22
+
23
+ if TYPE_CHECKING:
24
+ from collections.abc import Iterable, Iterator
25
+ from typing import Any
26
+
20
27
  __author__ = "Evan Spotte-Smith"
21
28
 
22
29
  SETTINGS = EmmetBuildSettings()
@@ -1,7 +1,8 @@
1
+ from __future__ import annotations
2
+
1
3
  from datetime import datetime
2
4
  from itertools import chain
3
5
  from math import ceil
4
- from typing import Any, Iterable, Iterator
5
6
 
6
7
  from maggma.builders import Builder
7
8
  from maggma.core import Store
@@ -11,6 +12,13 @@ from emmet.builders.settings import EmmetBuildSettings
11
12
  from emmet.core.molecules.summary import MoleculeSummaryDoc
12
13
  from emmet.core.utils import jsanitize
13
14
 
15
+
16
+ from typing import TYPE_CHECKING
17
+
18
+ if TYPE_CHECKING:
19
+ from collections.abc import Iterable, Iterator
20
+ from typing import Any
21
+
14
22
  # from monty.serialization import loadfn, dumpfn
15
23
 
16
24
 
@@ -1,8 +1,9 @@
1
+ from __future__ import annotations
2
+
1
3
  from collections import defaultdict
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
6
7
 
7
8
  from maggma.builders import Builder
8
9
  from maggma.core import Store
@@ -17,6 +18,12 @@ from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
17
18
  from emmet.core.qchem.task import TaskDocument
18
19
  from emmet.core.utils import jsanitize
19
20
 
21
+ from typing import TYPE_CHECKING
22
+
23
+ if TYPE_CHECKING:
24
+ from collections.abc import Iterable, Iterator
25
+
26
+
20
27
  __author__ = "Evan Spotte-Smith"
21
28
 
22
29
  SETTINGS = EmmetBuildSettings()
@@ -1,8 +1,9 @@
1
+ from __future__ import annotations
2
+
1
3
  from collections import defaultdict
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
6
7
 
7
8
  from maggma.builders import Builder
8
9
  from maggma.core import Store
@@ -14,6 +15,11 @@ from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
14
15
  from emmet.core.qchem.task import TaskDocument
15
16
  from emmet.core.utils import jsanitize
16
17
 
18
+ from typing import TYPE_CHECKING
19
+
20
+ if TYPE_CHECKING:
21
+ from collections.abc import Iterable, Iterator
22
+
17
23
  __author__ = "Evan Spotte-Smith"
18
24
 
19
25
  SETTINGS = EmmetBuildSettings()
@@ -1,8 +1,10 @@
1
+ from __future__ import annotations
2
+
1
3
  from collections import defaultdict
2
4
  from datetime import datetime
3
5
  from itertools import chain
4
6
  from math import ceil
5
- from typing import Iterable, Iterator
7
+ from typing import TYPE_CHECKING
6
8
 
7
9
  from maggma.builders import Builder
8
10
  from maggma.core import Store
@@ -14,6 +16,9 @@ from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot
14
16
  from emmet.core.qchem.task import TaskDocument
15
17
  from emmet.core.utils import jsanitize
16
18
 
19
+ if TYPE_CHECKING:
20
+ from collections.abc import Iterable, Iterator
21
+
17
22
  __author__ = "Evan Spotte-Smith"
18
23
 
19
24
  SETTINGS = EmmetBuildSettings()
@@ -1,7 +1,8 @@
1
+ from __future__ import annotations
2
+
1
3
  from datetime import datetime
2
4
  from itertools import chain, groupby
3
5
  from math import ceil
4
- from typing import Any, Iterable, Iterator, Set
5
6
 
6
7
  import networkx as nx
7
8
  from maggma.builders import Builder
@@ -19,6 +20,12 @@ from emmet.core.qchem.molecule import (
19
20
  from emmet.core.qchem.task import TaskDocument
20
21
  from emmet.core.utils import get_molecule_id, group_molecules, jsanitize, make_mol_graph
21
22
 
23
+ from typing import TYPE_CHECKING
24
+
25
+ if TYPE_CHECKING:
26
+ from collections.abc import Iterable, Iterator
27
+ from typing import Any
28
+
22
29
  __author__ = "Evan Spotte-Smith <ewcspottesmith@lbl.gov>"
23
30
 
24
31
 
@@ -554,11 +561,11 @@ class MoleculesBuilder(Builder):
554
561
  levels_of_theory = dict()
555
562
  solvents = dict()
556
563
  lot_solvents = dict()
557
- unique_calc_types: Set[str | CalcType] = set()
558
- unique_task_types: Set[str | TaskType] = set()
559
- unique_levels_of_theory: Set[str | LevelOfTheory] = set()
560
- unique_solvents: Set[str] = set()
561
- unique_lot_solvents: Set[str] = set()
564
+ unique_calc_types: set[str | CalcType] = set()
565
+ unique_task_types: set[str | TaskType] = set()
566
+ unique_levels_of_theory: set[str | LevelOfTheory] = set()
567
+ unique_solvents: set[str] = set()
568
+ unique_lot_solvents: set[str] = set()
562
569
  origins = list()
563
570
  entries = list()
564
571
  best_entries: dict[str, Any] = dict()
emmet/builders/utils.py CHANGED
@@ -7,7 +7,6 @@ from gzip import GzipFile
7
7
  from io import BytesIO
8
8
  from itertools import chain, combinations
9
9
  from pathlib import Path
10
- from typing import Any, Literal, Set
11
10
 
12
11
  import orjson
13
12
  from botocore.exceptions import ClientError
@@ -18,8 +17,13 @@ from pymatgen.io.vasp.inputs import PotcarSingle
18
17
 
19
18
  from emmet.builders.settings import EmmetBuildSettings
20
19
 
20
+ from typing import TYPE_CHECKING
21
21
 
22
- def maximal_spanning_non_intersecting_subsets(sets) -> Set[Set]:
22
+ if TYPE_CHECKING:
23
+ from typing import Any, Literal
24
+
25
+
26
+ def maximal_spanning_non_intersecting_subsets(sets) -> set[set[Any]]:
23
27
  """
24
28
  Finds the maximal spanning non intersecting subsets of a group of sets
25
29
  This is usefull for parsing out the sandboxes and figuring out how to group
@@ -47,7 +51,7 @@ def maximal_spanning_non_intersecting_subsets(sets) -> Set[Set]:
47
51
  return set(to_return_subsets)
48
52
 
49
53
 
50
- def chemsys_permutations(chemsys) -> Set:
54
+ def chemsys_permutations(chemsys) -> set[str]:
51
55
  # Function to get all relevant chemical subsystems
52
56
  # e.g. for Li-Mn-O returns Li, Li-Mn, Li-Mn-O, Li-O, Mn, Mn-O, O
53
57
  elements = chemsys.split("-")
@@ -1,7 +1,8 @@
1
+ from __future__ import annotations
2
+
1
3
  from datetime import datetime
2
4
  from itertools import chain
3
5
  from math import ceil
4
- from typing import Iterable, Iterator
5
6
 
6
7
  from maggma.builders import Builder
7
8
  from maggma.stores import Store
@@ -13,6 +14,11 @@ from emmet.core.utils import group_structures, jsanitize, undeform_structure
13
14
  from emmet.core.vasp.calc_types import TaskType
14
15
  from emmet.core.vasp.material import MaterialsDoc
15
16
 
17
+ from typing import TYPE_CHECKING
18
+
19
+ if TYPE_CHECKING:
20
+ from collections.abc import Iterable, Iterator
21
+
16
22
  __author__ = "Shyam Dwaraknath <shyamd@lbl.gov>"
17
23
 
18
24
  SETTINGS = EmmetBuildSettings()
@@ -5,7 +5,8 @@ from emmet.builders.settings import EmmetBuildSettings
5
5
  from emmet.builders.utils import get_potcar_stats
6
6
  from emmet.core.tasks import TaskDoc
7
7
  from emmet.core.vasp.calc_types.enums import CalcType
8
- from emmet.core.vasp.validation import DeprecationMessage, ValidationDoc
8
+ from emmet.core.vasp.validation import DeprecationMessage
9
+ from emmet.core.vasp.validation_legacy import ValidationDoc
9
10
 
10
11
 
11
12
  class TaskValidator(MapBuilder):
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: emmet-builders
3
- Version: 0.84.9rc0
3
+ Version: 0.84.10rc0
4
4
  Summary: Builders for the Emmet Library
5
5
  Home-page: https://github.com/materialsproject/emmet
6
6
  Author: The Materials Project
@@ -13,6 +13,7 @@ Requires-Dist: maggma>=0.57.6
13
13
  Requires-Dist: matminer>=0.9.1
14
14
  Requires-Dist: solvation-analysis>=0.4.0
15
15
  Requires-Dist: MDAnalysis>=2.7.0
16
+ Requires-Dist: pymatgen-io-validation>=0.1.0
16
17
  Provides-Extra: test
17
18
  Requires-Dist: pre-commit; extra == "test"
18
19
  Requires-Dist: pytest; extra == "test"
@@ -0,0 +1,54 @@
1
+ emmet/builders/__init__.py,sha256=y-ZREtieuFK3MaYvCBDMPf3YLxnsZG1VNho9lMjnRDU,221
2
+ emmet/builders/settings.py,sha256=BcVjKgBUyJ0ntAbqaq_t7tAL3ocNS4Vyms_lesQ0cb4,2880
3
+ emmet/builders/utils.py,sha256=TVIsXXDe3Eqn6geSzQlcTDEaR8zy41Fr436uDWHrxPU,10945
4
+ emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
5
+ emmet/builders/abinit/phonon.py,sha256=WMcYz92rdvjNhI3_1ICIItOFz1uvBQcUxFIsdMcS3yM,32079
6
+ emmet/builders/abinit/sound_velocity.py,sha256=Cr18IdkdVA7tJFPI71YUD7eXtstT6UyEuOPDFzj1Rj8,7065
7
+ emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
8
+ emmet/builders/feff/xas.py,sha256=wQnO0IcxAclYY4fVoyc4sDqs1Cx7vFzMq-_oIHnk3EU,2068
9
+ emmet/builders/materials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
10
+ emmet/builders/materials/absorption_spectrum.py,sha256=j5bzsuQGYX0udGoFgQhtx1zERJjscK-k0gFJu-5QtRk,6742
11
+ emmet/builders/materials/alloys.py,sha256=ZAGvwWiPImOvmoHHn3tmSEx07r9gEwU3K249h_YeqAw,14194
12
+ emmet/builders/materials/basic_descriptors.py,sha256=IVCkN0vjkoNis2d_OUezVhPzGpaVcP6IkX123UwB6oQ,5845
13
+ emmet/builders/materials/bonds.py,sha256=TFfkfKG1-7zcim9gPJqRz1UcyVN_px0889VWhSICc5g,1847
14
+ emmet/builders/materials/chemenv.py,sha256=ZTR6_VyAif3yvcSy8xagBkmKczZsDD3LC77RMKi4E0U,1191
15
+ emmet/builders/materials/corrected_entries.py,sha256=LjetapbRAU1VZteC5E9FLkvp-YprVNiWeNBAtX_qbKA,12475
16
+ emmet/builders/materials/dielectric.py,sha256=1hxNm_9mAuNauKEnd5p99lByQ6pWqg5mEWBUACKJpeQ,6610
17
+ emmet/builders/materials/elasticity.py,sha256=Kk2R0-CPjoTdN67nWVoGZKmZ7gs8kNJf7I8KwFupbiw,16330
18
+ emmet/builders/materials/electrodes.py,sha256=aBHwIuN1r-YQx2ooAwHlqInFNpZoUamyn1bvmxZPaWM,23829
19
+ emmet/builders/materials/electronic_structure.py,sha256=S_LRIg5N9mrP81Xu_KM9YOage_DpbDfPuT12LV1CGT0,29431
20
+ emmet/builders/materials/magnetism.py,sha256=WYFrlcYpOOzeGeFlwAIf3y-DfLFCfkyYeao7pjFYDP8,4688
21
+ emmet/builders/materials/ml.py,sha256=OD_ImpSI4eY2F4sf3zId3pIISRmGDxOXXx8UdP7iUEs,3494
22
+ emmet/builders/materials/optimade.py,sha256=TYzw-xLaNeNa2h0Fa5Ft3Iqg0LMEHj1_-MbfMmfDdpk,5211
23
+ emmet/builders/materials/oxidation_states.py,sha256=ptTfakXk1bjexniBzx87XCutiuRiolFpnMZETsJlj6I,1670
24
+ emmet/builders/materials/piezoelectric.py,sha256=oHWr4fcpSgCCh_dqgpKSWJqnhb-lxvgx0Tz2tzrTQvw,7689
25
+ emmet/builders/materials/provenance.py,sha256=kkCQnMFBynP2k0I_BQ6Z29LcjXAMnUavMjfc6unnm48,9093
26
+ emmet/builders/materials/robocrys.py,sha256=6nVAgqsk2T9VdibCR2eZeVosqwJ2lEt_Yr_4hzotEIA,1257
27
+ emmet/builders/materials/similarity.py,sha256=SIqdmPgs3f7oUQCeu0IBh26y_evYWc0EOEvbIALl-0s,5414
28
+ emmet/builders/materials/substrates.py,sha256=mNHulQjYY_b1B1DePckI9yiLH4_Y3EkQQNMFXGLUJpU,6126
29
+ emmet/builders/materials/summary.py,sha256=gQ4iVeu5FHbXsaCx4Wh81wx8uIJ4brzZYzD7ngUlQhk,8019
30
+ emmet/builders/materials/thermo.py,sha256=oOH-8IEyUxNckXniFCe_-En2rTG2bNybudqdrf9ztL4,10988
31
+ emmet/builders/matscholar/missing_compositions.py,sha256=6prFb3mmvr_y12XIzZ8w8SiHLEone1B6Hxyq6cTusSE,8704
32
+ emmet/builders/mobility/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
33
+ emmet/builders/mobility/migration_graph.py,sha256=BxVh3homd9GEniB33_dJ1e2wmRvMnievHHPRs6fnbBw,3899
34
+ emmet/builders/molecules/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
35
+ emmet/builders/molecules/atomic.py,sha256=WWKOHZaWR7jVtdzYtTRsp1bJLcZtmZZ2t5STGPuOwoI,20900
36
+ emmet/builders/molecules/bonds.py,sha256=fppsbn2BZKt5OvQL8OdFrQ5NobKc1AxKyHshhu2VzrU,12173
37
+ emmet/builders/molecules/electric.py,sha256=tc-LM0kVpqzSJssbI_OElFFQt-GxLtp3F9sEAvSsAOg,10138
38
+ emmet/builders/molecules/metal_binding.py,sha256=ZPtrv29zYHTlquN6cAtgiPC69dMbFouxkqYEs4vEMEs,23376
39
+ emmet/builders/molecules/orbitals.py,sha256=lWH19IWVH_tazV9TKhTXzWfC9Cf85MiBFybmADTdb9s,10132
40
+ emmet/builders/molecules/redox.py,sha256=IkDrmrKzEafQeO_h_-p22-MQ74loEYIS2ukG8rOBluI,18530
41
+ emmet/builders/molecules/summary.py,sha256=p2lQfXOhS3cfH5DXrg5Wdu2RiG2MP38erbqDAHIVZMg,13945
42
+ emmet/builders/molecules/thermo.py,sha256=DZBYksGP_UA8q3sT-LhkZuYz5-a16TuBuFNkMRLK6Pg,19947
43
+ emmet/builders/molecules/trajectory.py,sha256=ewLk5DPWAMNvkmUplj3vzm04bAs3GWWCxsK_oIE007U,18230
44
+ emmet/builders/molecules/vibration.py,sha256=utAUlwo8Ps4ZOnAo5EbB7_SQLp8_CS0ceX4ldtRUA4U,9592
45
+ emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
46
+ emmet/builders/qchem/molecules.py,sha256=8_pqFJ2YXzW0Mu51jxmCWoA_825qksvFbBZJVwqtVVI,26437
47
+ emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
48
+ emmet/builders/vasp/materials.py,sha256=CEW7kRhaBvFhLW_UB4reTGDXSnrMTCGj2WeLDj5qnV0,12987
49
+ emmet/builders/vasp/mp_potcar_stats.json.gz,sha256=x3bn4gSMj1U_3bR2qKIaBtbJlYT-EJgoUIMFTA9bvaU,338957
50
+ emmet/builders/vasp/task_validator.py,sha256=Fmi6TvjE8pWkRRtb8z-D7bh14MH_PaLazesinJV6mK4,2923
51
+ emmet_builders-0.84.10rc0.dist-info/METADATA,sha256=AWxIWFe2Zi_DkY-kTECj0SaMRr73eWx_ARa4avZC_lg,2407
52
+ emmet_builders-0.84.10rc0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
53
+ emmet_builders-0.84.10rc0.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
54
+ emmet_builders-0.84.10rc0.dist-info/RECORD,,
@@ -1,54 +0,0 @@
1
- emmet/builders/__init__.py,sha256=y-ZREtieuFK3MaYvCBDMPf3YLxnsZG1VNho9lMjnRDU,221
2
- emmet/builders/settings.py,sha256=BcVjKgBUyJ0ntAbqaq_t7tAL3ocNS4Vyms_lesQ0cb4,2880
3
- emmet/builders/utils.py,sha256=6oI0-Fdhg0kgecnbS4PDgShs4hZQNh_-owq26I9YibE,10883
4
- emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
5
- emmet/builders/abinit/phonon.py,sha256=1prLeHyR10pg03K9v5LU9X44ZGhzEp-kRoqRw7bV15E,32013
6
- emmet/builders/abinit/sound_velocity.py,sha256=w79Htwl6RAXjmvjcq9yCNmvHSuTEprUXUbrUDL4LeE4,6999
7
- emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
8
- emmet/builders/feff/xas.py,sha256=wQnO0IcxAclYY4fVoyc4sDqs1Cx7vFzMq-_oIHnk3EU,2068
9
- emmet/builders/materials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
10
- emmet/builders/materials/absorption_spectrum.py,sha256=i_MlMjFMQVIv03KjteddMk_DEteGl3vr-a_EBdZHSj0,6641
11
- emmet/builders/materials/alloys.py,sha256=ZAGvwWiPImOvmoHHn3tmSEx07r9gEwU3K249h_YeqAw,14194
12
- emmet/builders/materials/basic_descriptors.py,sha256=IVCkN0vjkoNis2d_OUezVhPzGpaVcP6IkX123UwB6oQ,5845
13
- emmet/builders/materials/bonds.py,sha256=TFfkfKG1-7zcim9gPJqRz1UcyVN_px0889VWhSICc5g,1847
14
- emmet/builders/materials/chemenv.py,sha256=ZTR6_VyAif3yvcSy8xagBkmKczZsDD3LC77RMKi4E0U,1191
15
- emmet/builders/materials/corrected_entries.py,sha256=n-TpinKzlmeyFpHd_Ienp02Soav440tomOphsCvk_70,12373
16
- emmet/builders/materials/dielectric.py,sha256=gR1DH9AJdcyiPyZ5co6HVMROKBKrWbRvN8QdPbvQ2BE,6508
17
- emmet/builders/materials/elasticity.py,sha256=xpxbHhSrLJ-n3_4OmL8anF0YypVrHJ-EgEb5Zaz0gAs,16206
18
- emmet/builders/materials/electrodes.py,sha256=__YsXb6brJMVJ4z7oNFIgGTygKTKLIju4JwzwhtQesc,23741
19
- emmet/builders/materials/electronic_structure.py,sha256=S_LRIg5N9mrP81Xu_KM9YOage_DpbDfPuT12LV1CGT0,29431
20
- emmet/builders/materials/magnetism.py,sha256=hjfOnjwZn0OOvao3Cx6n_9iys26i2Qjm1S8wco5Exo0,4586
21
- emmet/builders/materials/ml.py,sha256=OD_ImpSI4eY2F4sf3zId3pIISRmGDxOXXx8UdP7iUEs,3494
22
- emmet/builders/materials/optimade.py,sha256=nNiESdRc_5O8LyK1zQwIyTTM-qIVgR64UOf5APE2T_w,5145
23
- emmet/builders/materials/oxidation_states.py,sha256=ptTfakXk1bjexniBzx87XCutiuRiolFpnMZETsJlj6I,1670
24
- emmet/builders/materials/piezoelectric.py,sha256=oHWr4fcpSgCCh_dqgpKSWJqnhb-lxvgx0Tz2tzrTQvw,7689
25
- emmet/builders/materials/provenance.py,sha256=8ITrBNguaGw3I6ZynG-E-C5vplVPBdicpsUulGfgJxg,9027
26
- emmet/builders/materials/robocrys.py,sha256=6nVAgqsk2T9VdibCR2eZeVosqwJ2lEt_Yr_4hzotEIA,1257
27
- emmet/builders/materials/similarity.py,sha256=SIqdmPgs3f7oUQCeu0IBh26y_evYWc0EOEvbIALl-0s,5414
28
- emmet/builders/materials/substrates.py,sha256=mNHulQjYY_b1B1DePckI9yiLH4_Y3EkQQNMFXGLUJpU,6126
29
- emmet/builders/materials/summary.py,sha256=gQ4iVeu5FHbXsaCx4Wh81wx8uIJ4brzZYzD7ngUlQhk,8019
30
- emmet/builders/materials/thermo.py,sha256=1MQkfHpul1aeKccUA8lmcsHO-6YpHhegR2krzWRJ98k,10891
31
- emmet/builders/matscholar/missing_compositions.py,sha256=rQZELoRXXS-Ew7UPeCwBr1qynI56px1m12VWUYfKKm0,8638
32
- emmet/builders/mobility/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
33
- emmet/builders/mobility/migration_graph.py,sha256=BxVh3homd9GEniB33_dJ1e2wmRvMnievHHPRs6fnbBw,3899
34
- emmet/builders/molecules/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
35
- emmet/builders/molecules/atomic.py,sha256=9pyClWlyorHohNPTxhm8NJyxw3SL5gpjWYVq_Bj9j3U,20798
36
- emmet/builders/molecules/bonds.py,sha256=LMoGpucaizd1L9cR-o975FSh4Kjxq9mbWw0g_qXyNkU,12071
37
- emmet/builders/molecules/electric.py,sha256=vDnxDj-AzNgxZWx54AyMrscWqa2HnLaQHjXeO_eOpNA,10036
38
- emmet/builders/molecules/metal_binding.py,sha256=6lqqkBmO-7B5jSkhjwbChru-7Fdc-tcFh_FELMiXjdQ,23275
39
- emmet/builders/molecules/orbitals.py,sha256=5Bp2HpzTJ7WPKQ8k4P73-IlJJHVIoYLbkhYnNpdz-0o,10031
40
- emmet/builders/molecules/redox.py,sha256=z9dkv8wrPv7UP8TCkrNc2cL-e3ZSlVWfemLiJyqK1wg,18406
41
- emmet/builders/molecules/summary.py,sha256=R9eLa_z1zWALIJ-QOJM9AYFlQHpxAyLME2fcQQ6Sdbg,13820
42
- emmet/builders/molecules/thermo.py,sha256=_9bIh1cjNoryGvSKJVGxTWIRkIAp5Ee-W_PAyA_MsRw,19844
43
- emmet/builders/molecules/trajectory.py,sha256=If3pLny_Nt17z33a4lQZ_7He-s8vKIp73GUCq6ljO18,18128
44
- emmet/builders/molecules/vibration.py,sha256=Nodt5gLJGCjiFItv77EY4sIXl2BzxJLUMxmny4OxdUE,9491
45
- emmet/builders/qchem/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
46
- emmet/builders/qchem/molecules.py,sha256=c9SkxwjXO8FSphwW777v8BB4DrXqopwerAl8iadg7fI,26318
47
- emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
48
- emmet/builders/vasp/materials.py,sha256=skjMPX7JaMU3w5LkuiXIGb1avJuIfEXQ2ksG7Rq2m6k,12885
49
- emmet/builders/vasp/mp_potcar_stats.json.gz,sha256=x3bn4gSMj1U_3bR2qKIaBtbJlYT-EJgoUIMFTA9bvaU,338957
50
- emmet/builders/vasp/task_validator.py,sha256=nK5GkFySwVFwLciP9-w2JcSN6uJhKthSpxHzpTEeqHU,2878
51
- emmet_builders-0.84.9rc0.dist-info/METADATA,sha256=4_xyofQ2XcyG9X-m1HcN3K4Wg0fySyfBdcttygHh7P0,2361
52
- emmet_builders-0.84.9rc0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
53
- emmet_builders-0.84.9rc0.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
54
- emmet_builders-0.84.9rc0.dist-info/RECORD,,