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Automated dependency upgrades #1083

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4be66cc
actually remove matminer from mp-api deps
esoteric-ephemera Apr 16, 2026
2dda691
auto dependency upgrades
invalid-email-address Apr 16, 2026
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1 change: 0 additions & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -40,7 +40,6 @@ all = [
"emmet-core[all]>=0.86.4rc1,<0.86.5",
"fastmcp",
"flask",
"matminer>=0.10.0",
"mpcontribs-client>=5.10",
]
test = [
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4 changes: 2 additions & 2 deletions requirements/requirements-ubuntu-latest_py3.11.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -12,9 +12,9 @@ bibtexparser==1.4.4
# via pymatgen-core
blake3==1.0.8
# via emmet-core
boto3==1.42.89
boto3==1.42.90
# via mp-api (pyproject.toml)
botocore==1.42.89
botocore==1.42.90
# via
# boto3
# s3transfer
Expand Down
35 changes: 6 additions & 29 deletions requirements/requirements-ubuntu-latest_py3.11_extras.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -47,9 +47,9 @@ blinker==1.9.0
# via flask
boltons==25.0.0
# via mpcontribs-client
boto3==1.42.89
boto3==1.42.90
# via mp-api (pyproject.toml)
botocore==1.42.89
botocore==1.42.90
# via
# boto3
# s3transfer
Expand Down Expand Up @@ -213,7 +213,6 @@ joblib==1.5.3
# via
# pymatgen-analysis-diffusion
# pymatgen-core
# scikit-learn
json2html==1.3.0
# via mpcontribs-client
jsonpointer==3.1.1
Expand Down Expand Up @@ -252,8 +251,6 @@ markupsafe==3.0.3
# flask
# jinja2
# werkzeug
matminer==0.10.1
# via mp-api (pyproject.toml)
matplotlib==3.10.8
# via
# ase
Expand All @@ -273,7 +270,6 @@ monty==2026.2.18
# via
# custodian
# emmet-core
# matminer
# mp-api (pyproject.toml)
# pymatgen-core
more-itertools==11.0.2
Expand Down Expand Up @@ -310,7 +306,6 @@ numpy==2.4.4
# ase
# contourpy
# imageio
# matminer
# matplotlib
# monty
# mpcontribs-client
Expand All @@ -320,7 +315,6 @@ numpy==2.4.4
# pymatgen-core
# pymatgen-io-validation
# scikit-image
# scikit-learn
# scipy
# seaborn
# seekpath
Expand All @@ -346,9 +340,8 @@ packaging==26.1
# sphinx
palettable==3.3.3
# via pymatgen-core
pandas==2.3.3
pandas==3.0.2
# via
# matminer
# mpcontribs-client
# pymatgen-core
# seaborn
Expand Down Expand Up @@ -438,7 +431,6 @@ pyjwt[crypto]==2.12.1
pymatgen==2026.3.23
# via
# emmet-core
# matminer
# mp-api (pyproject.toml)
# mp-pyrho
# mpcontribs-client
Expand All @@ -459,7 +451,6 @@ pymatgen-io-validation==0.1.2
pymongo==4.16.0
# via
# emmet-core
# matminer
# mpcontribs-client
pyparsing==3.3.2
# via
Expand Down Expand Up @@ -499,9 +490,7 @@ python-dotenv==1.2.2
python-multipart==0.0.26
# via mcp
pytz==2026.1.post1
# via
# bravado-core
# pandas
# via bravado-core
pyyaml==6.0.3
# via
# bravado
Expand All @@ -520,7 +509,6 @@ requests==2.33.1
# via
# bravado
# bravado-core
# matminer
# mp-api (pyproject.toml)
# pymatgen-core
# pymatgen-io-validation
Expand Down Expand Up @@ -555,15 +543,11 @@ s3transfer==0.16.0
# via boto3
scikit-image==0.26.0
# via pymatgen-analysis-defects
scikit-learn==1.8.0
# via matminer
scipy==1.17.1
# via
# ase
# matminer
# pymatgen-core
# scikit-image
# scikit-learn
seaborn==0.13.2
# via pymatgen-analysis-diffusion
secretstorage==3.5.0
Expand Down Expand Up @@ -616,18 +600,13 @@ swagger-spec-validator==3.0.4
# bravado-core
# mpcontribs-client
sympy==1.14.0
# via
# matminer
# pymatgen-core
# via pymatgen-core
tabulate==0.10.0
# via pymatgen-core
threadpoolctl==3.6.0
# via scikit-learn
tifffile==2026.3.3
# via scikit-image
tqdm==4.67.3
# via
# matminer
# mpcontribs-client
# pymatgen-core
traitlets==5.14.3
Expand Down Expand Up @@ -672,9 +651,7 @@ typing-inspection==0.4.2
# pydantic
# pydantic-settings
tzdata==2026.1
# via
# arrow
# pandas
# via arrow
ujson==5.12.0
# via mpcontribs-client
uncalled-for==0.3.1
Expand Down
4 changes: 2 additions & 2 deletions requirements/requirements-ubuntu-latest_py3.12.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -12,9 +12,9 @@ bibtexparser==1.4.4
# via pymatgen-core
blake3==1.0.8
# via emmet-core
boto3==1.42.89
boto3==1.42.90
# via mp-api (pyproject.toml)
botocore==1.42.89
botocore==1.42.90
# via
# boto3
# s3transfer
Expand Down
35 changes: 6 additions & 29 deletions requirements/requirements-ubuntu-latest_py3.12_extras.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -45,9 +45,9 @@ blinker==1.9.0
# via flask
boltons==25.0.0
# via mpcontribs-client
boto3==1.42.89
boto3==1.42.90
# via mp-api (pyproject.toml)
botocore==1.42.89
botocore==1.42.90
# via
# boto3
# s3transfer
Expand Down Expand Up @@ -209,7 +209,6 @@ joblib==1.5.3
# via
# pymatgen-analysis-diffusion
# pymatgen-core
# scikit-learn
json2html==1.3.0
# via mpcontribs-client
jsonpointer==3.1.1
Expand Down Expand Up @@ -248,8 +247,6 @@ markupsafe==3.0.3
# flask
# jinja2
# werkzeug
matminer==0.10.1
# via mp-api (pyproject.toml)
matplotlib==3.10.8
# via
# ase
Expand All @@ -269,7 +266,6 @@ monty==2026.2.18
# via
# custodian
# emmet-core
# matminer
# mp-api (pyproject.toml)
# pymatgen-core
more-itertools==11.0.2
Expand Down Expand Up @@ -306,7 +302,6 @@ numpy==2.4.4
# ase
# contourpy
# imageio
# matminer
# matplotlib
# monty
# mpcontribs-client
Expand All @@ -316,7 +311,6 @@ numpy==2.4.4
# pymatgen-core
# pymatgen-io-validation
# scikit-image
# scikit-learn
# scipy
# seaborn
# seekpath
Expand All @@ -342,9 +336,8 @@ packaging==26.1
# sphinx
palettable==3.3.3
# via pymatgen-core
pandas==2.3.3
pandas==3.0.2
# via
# matminer
# mpcontribs-client
# pymatgen-core
# seaborn
Expand Down Expand Up @@ -434,7 +427,6 @@ pyjwt[crypto]==2.12.1
pymatgen==2026.3.23
# via
# emmet-core
# matminer
# mp-api (pyproject.toml)
# mp-pyrho
# mpcontribs-client
Expand All @@ -455,7 +447,6 @@ pymatgen-io-validation==0.1.2
pymongo==4.16.0
# via
# emmet-core
# matminer
# mpcontribs-client
pyparsing==3.3.2
# via
Expand Down Expand Up @@ -495,9 +486,7 @@ python-dotenv==1.2.2
python-multipart==0.0.26
# via mcp
pytz==2026.1.post1
# via
# bravado-core
# pandas
# via bravado-core
pyyaml==6.0.3
# via
# bravado
Expand All @@ -516,7 +505,6 @@ requests==2.33.1
# via
# bravado
# bravado-core
# matminer
# mp-api (pyproject.toml)
# pymatgen-core
# pymatgen-io-validation
Expand Down Expand Up @@ -551,15 +539,11 @@ s3transfer==0.16.0
# via boto3
scikit-image==0.26.0
# via pymatgen-analysis-defects
scikit-learn==1.8.0
# via matminer
scipy==1.17.1
# via
# ase
# matminer
# pymatgen-core
# scikit-image
# scikit-learn
seaborn==0.13.2
# via pymatgen-analysis-diffusion
secretstorage==3.5.0
Expand Down Expand Up @@ -612,18 +596,13 @@ swagger-spec-validator==3.0.4
# bravado-core
# mpcontribs-client
sympy==1.14.0
# via
# matminer
# pymatgen-core
# via pymatgen-core
tabulate==0.10.0
# via pymatgen-core
threadpoolctl==3.6.0
# via scikit-learn
tifffile==2026.4.11
# via scikit-image
tqdm==4.67.3
# via
# matminer
# mpcontribs-client
# pymatgen-core
traitlets==5.14.3
Expand Down Expand Up @@ -665,9 +644,7 @@ typing-inspection==0.4.2
# pydantic
# pydantic-settings
tzdata==2026.1
# via
# arrow
# pandas
# via arrow
ujson==5.12.0
# via mpcontribs-client
uncalled-for==0.3.1
Expand Down
31 changes: 11 additions & 20 deletions tests/client/materials/test_similarity.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,12 +12,6 @@
from mp_api.client.routes.materials.similarity import SimilarityRester


try:
import matminer
except ImportError:
matminer = None


@pytest.fixture(scope="module")
def test_struct():
poscar = """Al2
Expand Down Expand Up @@ -59,21 +53,18 @@ def test_similarity_search():
def test_similarity_vector_search(test_struct):
rester = SimilarityRester()

# skip these tests if `matminer` is not installed
if matminer is not None:
fv = rester.fingerprint_structure(test_struct)
assert isinstance(fv, np.ndarray)
assert len(fv) == 122
assert isinstance(rester._fingerprinter, SimilarityScorer)

assert all(
isinstance(entry, SimilarityEntry)
and isinstance(entry.dissimilarity, float)
for entry in rester.find_similar(
test_struct,
top=2,
)
fv = rester.fingerprint_structure(test_struct)
assert isinstance(fv, np.ndarray)
assert len(fv) == 122
assert isinstance(rester._fingerprinter, SimilarityScorer)

assert all(
isinstance(entry, SimilarityEntry) and isinstance(entry.dissimilarity, float)
for entry in rester.find_similar(
test_struct,
top=2,
)
)

get_top = 5
sim_entries = rester.find_similar("mp-149", top=get_top)
Expand Down
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