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retrieve prebuild phase diagrams from OpenData #961

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merged 3 commits into from
Jan 8, 2025
Merged

retrieve prebuild phase diagrams from OpenData #961

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5965618
retrieve prebuild phase diagrams from OpenData
tschaume Jan 8, 2025
a2054b6
try fixing some tests
tschaume Jan 8, 2025
65c3092
fix field typo in test
tschaume Jan 8, 2025
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2 changes: 1 addition & 1 deletion mp_api/client/mprester.py
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Original file line number Diff line number Diff line change
Expand Up @@ -530,7 +530,7 @@ def get_material_id_references(self, material_id: str) -> list[str]:
Returns:
List of BibTeX references ([str])
"""
docs = self.provenance.search(material_ids=material_id)
docs = self.materials.provenance.search(material_ids=material_id)

if not docs:
return []
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21 changes: 9 additions & 12 deletions mp_api/client/routes/materials/thermo.py
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Expand Up @@ -4,6 +4,7 @@

import numpy as np
from emmet.core.thermo import ThermoDoc, ThermoType
from monty.json import MontyDecoder
from pymatgen.analysis.phase_diagram import PhaseDiagram
from pymatgen.core import Element

Expand Down Expand Up @@ -163,18 +164,14 @@ def get_phase_diagram_from_chemsys(
)

sorted_chemsys = "-".join(sorted(chemsys.split("-")))
phase_diagram_id = f"{sorted_chemsys}_{t_type}"

response = self._query_resource(
criteria={"phase_diagram_ids": phase_diagram_id},
fields=["phase_diagram"],
suburl="phase_diagram/",
use_document_model=False,
num_chunks=1,
chunk_size=1,
).get("data", [{}])

pd = response[0].get("phase_diagram", None)
phdiag_id = f"thermo_type={t_type}/chemsys={sorted_chemsys}"
version = self.db_version.replace(".", "-")
obj_key = f"objects/{version}/phase-diagrams/{phdiag_id}.jsonl.gz"
pd = self._query_open_data(
bucket="materialsproject-build",
key=obj_key,
decoder=MontyDecoder().decode,
)[0][0].get("phase_diagram")

# Ensure el_ref keys are Element objects for PDPlotter.
# Ensure qhull_data is a numpy array
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1 change: 1 addition & 0 deletions tests/test_client.py
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Expand Up @@ -24,6 +24,7 @@
"materials_electronic_structure_dos",
"materials_substrates",
"materials_synthesis",
"materials_similarity",
]

special_resters = ["materials_charge_density", "doi"]
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11 changes: 3 additions & 8 deletions tests/test_mprester.py
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Expand Up @@ -139,10 +139,7 @@ def test_get_entries(self, mpr):
assert e.data.get("energy_above_hull", None) is not None

# Conventional structure
formula = "BiFeO3"
entry = mpr.get_entry_by_material_id(
"mp-22526", inc_structure=True, conventional_unit_cell=True
)[0]
entry = mpr.get_entry_by_material_id("mp-22526", conventional_unit_cell=True)[1]

s = entry.structure
assert pytest.approx(s.lattice.a) == s.lattice.b
Expand All @@ -152,9 +149,7 @@ def test_get_entries(self, mpr):
assert pytest.approx(s.lattice.gamma) == 120

# Ensure energy per atom is same
prim = mpr.get_entry_by_material_id(
"mp-22526", inc_structure=True, conventional_unit_cell=False
)[0]
prim = mpr.get_entry_by_material_id("mp-22526", conventional_unit_cell=False)[1]

s = prim.structure
assert pytest.approx(s.lattice.a) == s.lattice.b
Expand Down Expand Up @@ -327,7 +322,7 @@ def test_large_list(self, mpr):
chunk_size=1000, num_chunks=10, fields=["material_id"]
)
]
docs = mpr.summary.search(material_ids=mpids, fields=["material_ids"])
docs = mpr.summary.search(material_ids=mpids, fields=["material_id"])
assert len(docs) == 10000

def test_get_api_key_endpoint_from_env_var(self, monkeypatch: pytest.MonkeyPatch):
Expand Down
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