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Merge branch 'develop' into mlpq
2 parents f21cb25 + e051b08 commit 3c8d4db

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Lines changed: 1271 additions & 1572 deletions

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‎.github/workflows/testing.yml‎

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@@ -75,7 +75,7 @@ jobs:
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with:
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auto-update-conda: true
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python-version: ${{ matrix.python-version }}
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channels: anaconda, conda-forge
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channels: conda-forge
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- name: Install Python dependencies
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shell: bash -l {0}

‎.github/workflows/upgrade-dependencies.yml‎

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@@ -31,10 +31,10 @@ jobs:
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- name: Upgrade Python dependencies
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shell: bash
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run: |
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python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools
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python${{ matrix.python-version }} -m pip install --upgrade "pip<25.3" pip-tools
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cd ${{ matrix.package }}
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python${{ matrix.python-version }} -m piptools compile -q --upgrade --resolver=backtracking -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}.txt
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python${{ matrix.python-version }} -m piptools compile -q --upgrade --resolver=backtracking --all-extras -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt
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python${{ matrix.python-version }} -m piptools compile -q --upgrade -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}.txt
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python${{ matrix.python-version }} -m piptools compile -q --upgrade --all-extras -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt
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- name: Detect changes
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id: changes
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shell: bash

‎emmet-api/Dockerfile‎

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FROM materialsproject/devops:python-3.1113.0 AS base
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FROM materialsproject/devops:python-3.1113.1 AS base
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RUN apt-get update && apt-get install -y --no-install-recommends libopenblas-dev libjpeg62 curl && apt-get clean
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FROM base AS builder
@@ -7,7 +7,7 @@ ENV PATH /root/.local/bin:$PATH
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WORKDIR /emmet-api
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ENV PIP_FLAGS "--user --no-cache-dir --compile"
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COPY requirements/deployment.txt ./requirements.txt
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RUN pip install $PIP_FLAGS --upgrade pip pip-tools setuptools-scm && \
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RUN pip install $PIP_FLAGS --upgrade "pip<25.3" pip-tools setuptools-scm && \
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pip-sync requirements.txt --pip-args "$PIP_FLAGS"
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COPY emmet emmet

‎emmet-api/emmet/api/core/api.py‎

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@@ -6,6 +6,9 @@
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from emmet.api import __version__ as api_version
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from emmet.api.core.settings import MAPISettings
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SETTINGS = MAPISettings()
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BATCH_IDS = (SETTINGS.ACCESS_CONTROLLED_BATCH_IDS or "").split(",")
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class MAPI(API):
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"""
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debug=False,
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heartbeat_meta={
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"pymatgen": pmg_version,
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"db_version": MAPISettings().DB_VERSION,
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"suffix": MAPISettings().DB_NAME_SUFFIX,
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"db_version": SETTINGS.DB_VERSION,
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"suffix": SETTINGS.DB_NAME_SUFFIX,
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"access_controlled_batch_ids": BATCH_IDS,
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},
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description=None,
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tags_meta=None,

‎emmet-api/emmet/api/core/settings.py‎

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@@ -26,6 +26,10 @@ class MAPISettings(BaseSettings):
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None, description="Database name suffix. Either blue or green."
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)
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ACCESS_CONTROLLED_BATCH_IDS: str | None = Field(
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None, description="List of batch_ids with access control restrictions"
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)
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SORT_FIELDS: list[str] = Field(
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[
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"nsites",

‎emmet-api/pyproject.toml‎

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license = { text = "Modified BSD" }
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dependencies = [
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"emmet-core>=0.85.1rc0",
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"fastapi!=0.119.0",
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"fastapi<0.119",
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"gunicorn",
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"boto3",
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"ddtrace",

‎emmet-api/requirements/deployment.txt‎

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@@ -16,9 +16,9 @@ bibtexparser==1.4.3
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# via pymatgen
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blake3==1.0.8
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# via emmet-core
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boto3==1.40.55
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boto3==1.40.66
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# via emmet-api (emmet/emmet-api/pyproject.toml)
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botocore==1.40.55
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botocore==1.40.66
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# via
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# boto3
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# s3transfer
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# via matplotlib
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cycler==0.12.1
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# via matplotlib
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ddtrace==3.16.1
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ddtrace==3.17.2
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# via emmet-api (emmet/emmet-api/pyproject.toml)
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dnspython==2.8.0
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# via pymongo
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emmet-core==0.86.0rc0
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emmet-core==0.86.0rc1
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# via emmet-api (emmet/emmet-api/pyproject.toml)
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envier==0.6.1
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# via ddtrace
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# via
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# anyio
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# requests
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imageio==2.37.0
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imageio==2.37.2
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# via scikit-image
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importlib-metadata==8.7.0
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# via opentelemetry-api
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# via pymatgen-analysis-defects
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mpmath==1.3.0
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# via sympy
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narwhals==2.9.0
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narwhals==2.10.2
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# via plotly
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networkx==3.5
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# via
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# tifffile
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opentelemetry-api==1.38.0
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# via ddtrace
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orjson==3.11.3
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orjson==3.11.4
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# via pymatgen
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packaging==25.0
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# via
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# imageio
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# matplotlib
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# scikit-image
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plotly==6.3.1
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plotly==6.4.0
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# via pymatgen
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protobuf==6.33.0
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# via ddtrace
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# botocore
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# matplotlib
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# pandas
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python-dotenv==1.1.1
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python-dotenv==1.2.1
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# via pydantic-settings
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pytz==2025.2
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# via pandas
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# via
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# pymatgen
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# pymatgen-io-validation
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ruamel-yaml==0.18.15
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ruamel-yaml==0.18.16
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# via
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# monty
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# pymatgen
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# via boto3
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scikit-image==0.25.2
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# via pymatgen-analysis-defects
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scipy==1.16.2
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scipy==1.16.3
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# via
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# -r python/requirements.txt
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# pymatgen

‎emmet-api/requirements/ubuntu-latest_py3.11.txt‎

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@@ -16,9 +16,9 @@ bibtexparser==1.4.3
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# via pymatgen
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blake3==1.0.8
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# via emmet-core
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boto3==1.40.55
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boto3==1.40.67
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# via emmet-api (pyproject.toml)
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botocore==1.40.55
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botocore==1.40.67
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# via
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# boto3
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# s3transfer
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# via matplotlib
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cycler==0.12.1
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# via matplotlib
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ddtrace==3.16.1
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ddtrace==3.18.0
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# via emmet-api (pyproject.toml)
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dnspython==2.8.0
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# via pymongo
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emmet-core==0.86.0rc0
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emmet-core==0.86.0rc1
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# via emmet-api (pyproject.toml)
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envier==0.6.1
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# via ddtrace
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fastapi==0.119.1
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fastapi==0.118.3
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# via emmet-api (pyproject.toml)
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fonttools==4.60.1
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# via matplotlib
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# via
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# anyio
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# requests
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imageio==2.37.0
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imageio==2.37.2
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# via scikit-image
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importlib-metadata==8.7.0
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# via opentelemetry-api
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# via pymatgen-analysis-defects
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mpmath==1.3.0
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# via sympy
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narwhals==2.9.0
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narwhals==2.10.2
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# via plotly
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networkx==3.5
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# via
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# tifffile
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opentelemetry-api==1.38.0
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# via ddtrace
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orjson==3.11.3
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orjson==3.11.4
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# via pymatgen
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packaging==25.0
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# via
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# imageio
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# matplotlib
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# scikit-image
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plotly==6.3.1
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plotly==6.4.0
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# via pymatgen
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protobuf==6.33.0
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# via ddtrace
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pybtex==0.25.1
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# via emmet-core
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pydantic==2.12.3
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pydantic==2.12.4
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# via
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# emmet-core
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# fastapi
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# pydantic-settings
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# pymatgen-io-validation
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pydantic-core==2.41.4
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pydantic-core==2.41.5
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# via pydantic
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pydantic-settings==2.11.0
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# via
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# botocore
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# matplotlib
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# pandas
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python-dotenv==1.1.1
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python-dotenv==1.2.1
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# via pydantic-settings
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pytz==2025.2
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# via pandas
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# via
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# pymatgen
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# pymatgen-io-validation
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ruamel-yaml==0.18.15
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ruamel-yaml==0.18.16
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# via
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# monty
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# pymatgen
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# via boto3
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scikit-image==0.25.2
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# via pymatgen-analysis-defects
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scipy==1.16.2
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scipy==1.16.3
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# via
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# pymatgen
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# scikit-image

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