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Test up to p3.14 (#1091)
2 parents 061a41f + f77f19a commit 67a5f0c

23 files changed

Lines changed: 1784 additions & 69 deletions

‎.github/workflows/lint.yml‎

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- name: Set up Python
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uses: actions/setup-python@v4
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with:
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python-version: "3.11"
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python-version: "3.12"
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cache: pip
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- name: Install dependencies

‎.github/workflows/release.yml‎

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- uses: actions/setup-python@v5
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with:
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python-version: 3.11
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python-version: 3.12
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- name: Install dependencies
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run: |
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docs:
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runs-on: ubuntu-latest
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needs:
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- deploy
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env:
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PYTHON_VERSION: 3.12
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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with:
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python-version: 3.11
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python-version: ${{ env.PYTHON_VERSION }}
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- name: Install dependencies
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run: |
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python -m pip install --upgrade pip
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pip install -r requirements/requirements-ubuntu-latest_py3.11_extras.txt
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pip install -r requirements/requirements-ubuntu-latest_py${{ env.PYTHON_VERSION }}_extras.txt
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pip install -e .
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- name: Build

‎.github/workflows/testing.yml‎

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strategy:
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matrix:
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os: ["ubuntu-latest"]
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python-version: ["3.11", "3.12"]
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python-version: ["3.12", "3.13", "3.14"]
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runs-on: ${{ matrix.os }}
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if: matrix.os == 'windows-latest'
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run: echo "SSL_CERT_FILE=$(python -m certifi)" | Out-File -FilePath $Env:GITHUB_ENV -Encoding utf8 -Append
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- name: Format API key name (Linux/MacOS)
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if: matrix.os == 'ubuntu-latest' || matrix.os == 'macos-latest'
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run: |
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echo "API_KEY_NAME=$(echo ${{ format('MP_API_KEY_{0}_{1}', matrix.os, matrix.python-version) }} | awk '{gsub(/-|\./, "_"); print}' | tr '[:lower:]' '[:upper:]')" >> $GITHUB_ENV
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- name: Format API key name (Windows)
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if: matrix.os == 'windows-latest'
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run: |
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echo "API_KEY_NAME=$(echo ${{ format('MP_API_KEY_{0}_{1}', matrix.os, matrix.python-version) }} | awk '{gsub(/-|\./, "_"); print}' | tr '[:lower:]' '[:upper:]')" | Out-File -FilePath $Env:GITHUB_ENV -Encoding utf8 -Append
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- name: Lint with mypy
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shell: bash -l {0}
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run: python -m mypy mp_api/
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- name: Test with pytest
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if: always()
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env:
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MP_API_KEY: ${{ secrets[env.API_KEY_NAME] }}
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MP_API_KEY: ${{ secrets.MP_API_KEY_UBUNTU_LATEST_3_12 }}
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# MP_API_ENDPOINT: https://api-preview.materialsproject.org/
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run: |
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pytest -n auto -x --cov=mp_api --cov-report=xml

‎.github/workflows/upgrade_dependencies.yml‎

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@@ -11,7 +11,7 @@ jobs:
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matrix:
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os: ['ubuntu-latest']
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package: ["mp-api"]
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python-version: ["3.11", "3.12"]
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python-version: ["3.11", "3.12", "3.13", "3.14"]
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steps:
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- uses: actions/checkout@v4
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with:
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needs: upgrade
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strategy:
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matrix:
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python-version: ["3.11"]
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python-version: ["3.12"]
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steps:
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- uses: actions/checkout@v4
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with:

‎.pre-commit-config.yaml‎

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repos:
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- repo: https://github.com/astral-sh/ruff-pre-commit
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rev: v0.0.292
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rev: v0.15.12
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hooks:
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- id: ruff
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args: [--fix, --show-fixes]
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- repo: https://github.com/psf/black
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rev: 23.9.1
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rev: 26.3.1
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hooks:
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- id: black
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- repo: https://github.com/asottile/blacken-docs
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rev: "1.16.0"
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rev: "1.20.0"
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hooks:
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- id: blacken-docs
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additional_dependencies: [black>=23.7.0]
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- repo: https://github.com/pre-commit/pre-commit-hooks
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rev: v4.5.0
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rev: v6.0.0
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hooks:
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- id: check-case-conflict
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- id: check-symlinks
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- id: trailing-whitespace
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- repo: https://github.com/codespell-project/codespell
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rev: v2.2.6
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rev: v2.4.2
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hooks:
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- id: codespell
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stages: [pre-commit, commit-msg]

‎mp_api/client/__init__.py‎

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"""Primary MAPI module."""
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from __future__ import annotations
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import logging

‎mp_api/client/core/client.py‎

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)
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# Paginate through remaining results
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skip = chunk_size if "_limit" not in criteria else criteria["_limit"]
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skip = criteria.get("_limit") or chunk_size
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remaining_docs = total_num_docs - initial_data_length
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while total_data_len < num_docs_needed and remaining_docs > 0:

‎mp_api/client/mprester.py‎

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@@ -662,11 +662,13 @@ def get_entries(
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def get_pourbaix_entries(
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self,
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chemsys: str | list[str] | list[ComputedEntry | ComputedStructureEntry],
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solid_compat: Literal[
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"MaterialsProjectCompatibility", "MaterialsProject2020Compatibility"
667-
]
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| Compatibility
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| None = "MaterialsProject2020Compatibility",
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solid_compat: (
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Literal[
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"MaterialsProjectCompatibility", "MaterialsProject2020Compatibility"
668+
]
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| Compatibility
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| None
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) = "MaterialsProject2020Compatibility",
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use_gibbs: Literal[300] | None = None,
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) -> list[PourbaixEntry]:
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"""A helper function to get all entries necessary to generate
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Note this method also no longer supports direct MongoDB-type queries. For more information,
13901392
please see the new documentation.
13911393
"""
1392-
raise NotImplementedError(
1393-
"""
1394+
raise NotImplementedError("""
13941395
The MPRester().query method has been replaced with the MPRester().summary.search method.
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Note this method also no longer supports direct MongoDB-type queries. For more information,
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please see the new documentation.
1397-
"""
1398-
)
1398+
""")
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def get_cohesive_energy(
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self,

‎mp_api/client/routes/materials/__init__.py‎

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"""Define routes and imports to non-core materials resters."""
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from __future__ import annotations
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from mp_api.client.core.utils import LazyImport

‎mp_api/client/routes/materials/chemenv.py‎

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@@ -22,18 +22,18 @@ class ChemenvRester(BaseRester):
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def search(
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self,
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material_ids: str | list[str] | None = None,
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chemenv_iucr: COORDINATION_GEOMETRIES_IUCR
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| list[COORDINATION_GEOMETRIES_IUCR]
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| None = None,
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chemenv_iupac: COORDINATION_GEOMETRIES_IUPAC
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| list[COORDINATION_GEOMETRIES_IUPAC]
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| None = None,
31-
chemenv_name: COORDINATION_GEOMETRIES_NAMES
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| list[COORDINATION_GEOMETRIES_NAMES]
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| None = None,
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chemenv_symbol: COORDINATION_GEOMETRIES
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| list[COORDINATION_GEOMETRIES]
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| None = None,
25+
chemenv_iucr: (
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COORDINATION_GEOMETRIES_IUCR | list[COORDINATION_GEOMETRIES_IUCR] | None
27+
) = None,
28+
chemenv_iupac: (
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COORDINATION_GEOMETRIES_IUPAC | list[COORDINATION_GEOMETRIES_IUPAC] | None
30+
) = None,
31+
chemenv_name: (
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COORDINATION_GEOMETRIES_NAMES | list[COORDINATION_GEOMETRIES_NAMES] | None
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) = None,
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chemenv_symbol: (
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COORDINATION_GEOMETRIES | list[COORDINATION_GEOMETRIES] | None
36+
) = None,
3737
species: str | list[str] | None = None,
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elements: str | list[str] | None = None,
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exclude_elements: list[str] | None = None,

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