diff --git a/.github/dependabot.yml b/.github/dependabot.yml index 202fc4883..2957bd7dd 100644 --- a/.github/dependabot.yml +++ b/.github/dependabot.yml @@ -1,30 +1,56 @@ version: 2 updates: -- package-ecosystem: docker - directory: "/mpcontribs-kernel-gateway" - schedule: - interval: weekly - time: '08:00' - timezone: US/Pacific - open-pull-requests-limit: 10 -- package-ecosystem: npm - directory: "/mpcontribs-portal" - schedule: - interval: weekly - time: '08:00' - timezone: US/Pacific - open-pull-requests-limit: 10 -- package-ecosystem: docker - directory: "/mpcontribs-portal" - schedule: - interval: weekly - time: '08:00' - timezone: US/Pacific - open-pull-requests-limit: 10 -- package-ecosystem: docker - directory: "/mpcontribs-api" - schedule: - interval: weekly - time: '08:00' - timezone: US/Pacific - open-pull-requests-limit: 10 + # --- GitHub Actions: keep workflow action versions current --- + - package-ecosystem: github-actions + directory: "/" + schedule: + interval: weekly + time: "08:00" + timezone: US/Pacific + groups: + actions: + patterns: ["*"] + open-pull-requests-limit: 10 + + # --- Python via uv: monitors pyproject.toml + uv.lock -------- + - package-ecosystem: uv + directory: "/mpcontribs-api" + schedule: + interval: weekly + time: "08:00" + timezone: US/Pacific + groups: + python-minor-patch: + patterns: ["*"] + update-types: ["minor", "patch"] + open-pull-requests-limit: 10 + + # --- Existing entries ---------------------------------------- + - package-ecosystem: docker + directory: "/mpcontribs-kernel-gateway" + schedule: + interval: weekly + time: "08:00" + timezone: US/Pacific + open-pull-requests-limit: 10 + - package-ecosystem: npm + directory: "/mpcontribs-portal" + schedule: + interval: weekly + time: "08:00" + timezone: US/Pacific + open-pull-requests-limit: 10 + - package-ecosystem: docker + directory: "/mpcontribs-portal" + schedule: + interval: weekly + time: "08:00" + timezone: US/Pacific + open-pull-requests-limit: 10 + - package-ecosystem: docker + directory: "/mpcontribs-api" + schedule: + interval: weekly + time: "08:00" + timezone: US/Pacific + open-pull-requests-limit: 10 diff --git a/.github/workflows/_python_ci.yml b/.github/workflows/_python_ci.yml new file mode 100644 index 000000000..09cc09bf5 --- /dev/null +++ b/.github/workflows/_python_ci.yml @@ -0,0 +1,81 @@ +# Reusable CI runner +name: _python-ci + +on: + workflow_call: + inputs: + package: + description: "Package directory, e.g. mpcontribs-api" + required: true + type: string + python-version: + description: "Override Python version; empty = use the package's .python-version pin" + required: false + type: string + default: "" + coverage-artifact: + description: "Name for the uploaded coverage XML; empty = don't upload" + required: false + type: string + default: "" + +permissions: + contents: read + +jobs: + lint: + runs-on: ubuntu-latest + defaults: + run: + working-directory: ${{ inputs.package }} + steps: + - uses: actions/checkout@v4 + - uses: astral-sh/setup-uv@v3 + with: + enable-cache: true + cache-dependency-glob: "${{ inputs.package }}/uv.lock" + - uses: extractions/setup-just@v4 + - run: uv python install ${{ inputs.python-version }} + - run: just install + - run: just lint + - run: just format-check + - run: just lock-check + + typecheck: + runs-on: ubuntu-latest + defaults: + run: + working-directory: ${{ inputs.package }} + steps: + - uses: actions/checkout@v4 + - uses: astral-sh/setup-uv@v3 + with: + enable-cache: true + cache-dependency-glob: "${{ inputs.package }}/uv.lock" + - uses: extractions/setup-just@v4 + - run: uv python install ${{ inputs.python-version }} + - run: just install + - run: just typecheck + + test: + runs-on: ubuntu-latest + defaults: + run: + working-directory: ${{ inputs.package }} + steps: + - uses: actions/checkout@v4 + - uses: astral-sh/setup-uv@v3 + with: + enable-cache: true + cache-dependency-glob: "${{ inputs.package }}/uv.lock" + - uses: extractions/setup-just@v4 + - run: uv python install ${{ inputs.python-version }} + - run: just install + - run: just test ci + - name: Upload coverage + if: ${{ inputs.coverage-artifact != '' }} + uses: actions/upload-artifact@v4 + with: + name: ${{ inputs.coverage-artifact }} + path: ${{ inputs.package }}/coverage.xml + if-no-files-found: ignore diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml new file mode 100644 index 000000000..d85c3d491 --- /dev/null +++ b/.github/workflows/ci.yml @@ -0,0 +1,88 @@ +# Adding a package: once it has a uv-based justfile contract (install/lint/ +# format-check/typecheck/lock-check/test ci), add it to BOTH the paths-filter +# `filters` below AND the `config` map in the discover step. Until a package is +# migrated, leave it out - it stays covered by the legacy testing.yml instead. + +name: ci + +on: + pull_request: + branches: [master] + push: + branches: [master] + +concurrency: + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: true + +permissions: + contents: read + +jobs: + discover: + runs-on: ubuntu-latest + outputs: + packages: ${{ steps.build.outputs.packages }} + steps: + - uses: actions/checkout@v4 + - uses: dorny/paths-filter@v3 + id: filter + with: + filters: | + mpcontribs-api: + - 'mpcontribs-api/**' + - '.github/workflows/ci.yml' + - '.github/workflows/_python_ci.yml' + - name: Build matrix of changed (migrated) packages + id: build + env: + CHANGES: ${{ toJSON(steps.filter.outputs) }} + run: | + # Map of migrated package -> optional python-version override + # ("" = use the package's .python-version pin). Only packages whose + # filter reported a change are emitted into the matrix. + python3 - "$CHANGES" <<'PY' >> "$GITHUB_OUTPUT" + import json, sys + changes = json.loads(sys.argv[1]) + config = { + "mpcontribs-api": {"python-version": ""}, + # "mpcontribs-client": {"python-version": ""}, # add when migrated + } + include = [ + {"package": pkg, **cfg} + for pkg, cfg in config.items() + if changes.get(pkg) == "true" + ] + print("packages=" + json.dumps(include)) + PY + + ci: + needs: discover + if: ${{ needs.discover.outputs.packages != '[]' }} + strategy: + fail-fast: false + matrix: + include: ${{ fromJson(needs.discover.outputs.packages) }} + uses: ./.github/workflows/_python_ci.yml + with: + package: ${{ matrix.package }} + python-version: ${{ matrix.python-version }} + coverage-artifact: coverage-${{ matrix.package }} + + # Always-reporting aggregate gate. Make ONLY this a required status check + gate: + name: ci-success + if: always() + needs: [discover, ci] + runs-on: ubuntu-latest + steps: + - name: Verify CI result + run: | + result="${{ needs.ci.result }}" + # 'skipped' is success here: it means no migrated package needed checking. + if [ "$result" = "success" ] || [ "$result" = "skipped" ]; then + echo "CI gate passed (ci job: $result)" + exit 0 + fi + echo "CI gate failed (ci job: $result)" + exit 1 diff --git a/mpcontribs-api/justfile b/mpcontribs-api/justfile new file mode 100644 index 000000000..00127b6a6 --- /dev/null +++ b/mpcontribs-api/justfile @@ -0,0 +1,62 @@ +set shell := ["bash", "-euo", "pipefail", "-c"] + +# Importable package name for coverage (src/ layout -> underscore). +cov_pkg := "mpcontribs_api" + +default: + @just --list + +# --- CI gates (non-mutating) ------------------------------------------------- + +# Sync deps into the project venv. +install: + uv sync --all-extras --dev + +# Lint, no autofix. +lint: + uv run ruff check + +# Style check only (does not rewrite files). +format-check: + uv run ruff format --check + +# Static type checking. +typecheck: + uv run basedpyright + +# Fail if uv.lock is out of sync with pyproject.toml. +lock-check: + uv lock --check + +# --- Local dev --------------------------------------------------------------- + +# Run the dev server (auto-reloads on file changes). +dev: + uv run fastapi dev src/mpcontribs_api/app.py + +# Format, fix, and lint all source code (mutates files — not a CI gate). +fmt: + uv run ruff format + -uv run ruff check --fix + -uv run ruff check --fix --unsafe-fixes + -uv run pydocstringformatter --write + +# --- Tests ------------------------------------------------------------------- +# Local suites run fast and coverage-free; the `ci` suite (called by the +# pipeline) adds coverage + an 80% gate and excludes db-marked tests. +# +# Run a suite: all/a (default), unit/u, integration/i, db/d, ci/c. +test suite="all": + #!/usr/bin/env bash + case "{{suite}}" in + all|a) uv run pytest tests/ ;; + integration|i) uv run pytest tests/integration/ -m "not db" ;; + unit|u) uv run pytest tests/unit/ ;; + db|d) uv run pytest tests/integration/db/ -m db ;; + ci|c) uv run pytest tests/unit tests/integration -m "not db" \ + --cov={{cov_pkg}} --cov-report=xml --cov-report=term-missing ;; + *) echo "unknown suite '{{suite}}' — use: all/a, integration/i, unit/u, db/d, ci/c" && exit 1 ;; + esac + +# Everything CI runs, in CI order — run locally before pushing. +ci: install lock-check lint format-check typecheck (test "ci") diff --git a/mpcontribs-api/pyproject.toml b/mpcontribs-api/pyproject.toml index d64166fd3..127164614 100644 --- a/mpcontribs-api/pyproject.toml +++ b/mpcontribs-api/pyproject.toml @@ -76,6 +76,11 @@ all = [ "mpcontribs-api[dev]" ] +[dependency-groups] +dev = [ + "pytest-cov>=7.1.0", +] + [tool.pytest] markers = [ "base: basic resource testing", diff --git a/mpcontribs-api/requirements/deployment.txt b/mpcontribs-api/requirements/deployment.txt index 03bbd3d93..106f84484 100644 --- a/mpcontribs-api/requirements/deployment.txt +++ b/mpcontribs-api/requirements/deployment.txt @@ -26,7 +26,7 @@ attrs==26.1.0 # via # jsonschema # referencing -backports-zstd==1.5.0 +backports-zstd==1.6.0 # via flask-compress beautifulsoup4==4.15.0 # via nbconvert @@ -38,9 +38,9 @@ blinker==1.9.0 # via mpcontribs-api (MPContribs/mpcontribs-api/pyproject.toml) boltons==25.0.0 # via mpcontribs-api (MPContribs/mpcontribs-api/pyproject.toml) -boto3==1.43.25 +boto3==1.43.30 # via flask-mongorest-mpcontribs -botocore==1.43.25 +botocore==1.43.30 # via # boto3 # s3transfer @@ -68,13 +68,13 @@ cramjam==2.11.0 # via python-snappy crontab==1.0.5 # via rq-scheduler -cryptography==48.0.0 +cryptography==49.0.0 # via pyopenssl css-html-js-minify==2.5.5 # via mpcontribs-api (MPContribs/mpcontribs-api/pyproject.toml) cycler==0.12.1 # via matplotlib -dateparser==1.4.0 +dateparser==1.4.1 # via mpcontribs-api (MPContribs/mpcontribs-api/pyproject.toml) ddtrace==4.3.0 # via mpcontribs-api (MPContribs/mpcontribs-api/pyproject.toml) @@ -228,7 +228,7 @@ marshmallow==3.26.2 # mpcontribs-api (MPContribs/mpcontribs-api/pyproject.toml) marshmallow-mongoengine==0.31.2 # via flask-mongorest-mpcontribs -matplotlib==3.10.9 +matplotlib==3.11.0 # via # -r python/requirements.txt # pymatgen-core @@ -366,7 +366,7 @@ pymongo==4.17.0 # via # flask-mongorest-mpcontribs # mongoengine -pyopenssl==26.2.0 +pyopenssl==26.3.0 # via mpcontribs-api (MPContribs/mpcontribs-api/pyproject.toml) pyparsing==3.3.2 # via @@ -484,7 +484,7 @@ tornado==6.5.7 # jupyter-server # notebook # terminado -tqdm==4.68.1 +tqdm==4.68.2 # via pymatgen-core traitlets==5.15.1 # via @@ -513,7 +513,7 @@ typing-extensions==4.15.0 # spglib tzdata==2026.2 # via arrow -tzlocal==5.3.1 +tzlocal==5.4 # via dateparser uncertainties==3.2.3 # via diff --git a/mpcontribs-api/uv.lock b/mpcontribs-api/uv.lock new file mode 100644 index 000000000..ef6f01c92 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+84,7 @@ lark==1.3.1 # via rfc3987-syntax lxml==6.1.1 # via pymatgen-core -matplotlib==3.10.9 +matplotlib==3.11.0 # via # -r python/requirements.txt # pymatgen-core @@ -96,7 +96,7 @@ monty==2026.5.18 # via pymatgen-core mpmath==1.3.0 # via sympy -msgpack==1.1.2 +msgpack==1.2.0 # via # bravado # bravado-core @@ -230,7 +230,7 @@ sympy==1.14.0 # via pymatgen-core tabulate==0.10.0 # via pymatgen-core -tqdm==4.68.1 +tqdm==4.68.2 # via # mpcontribs-client (MPContribs/mpcontribs-client/pyproject.toml) # pymatgen-core @@ -250,7 +250,7 @@ typing-extensions==4.15.0 # swagger-spec-validator tzdata==2026.2 # via arrow -ujson==5.12.1 +ujson==5.13.0 # via mpcontribs-client (MPContribs/mpcontribs-client/pyproject.toml) uncertainties==3.2.3 # via pymatgen-core diff --git a/mpcontribs-kernel-gateway/requirements/deployment.txt b/mpcontribs-kernel-gateway/requirements/deployment.txt index 238296ed4..f67c12a21 100644 --- a/mpcontribs-kernel-gateway/requirements/deployment.txt +++ b/mpcontribs-kernel-gateway/requirements/deployment.txt @@ -89,7 +89,7 @@ idna==3.18 # requests importlib-resources==7.1.0 # via swagger-spec-validator -ipykernel==7.2.0 +ipykernel==7.3.0 # via -r MPContribs/mpcontribs-kernel-gateway/requirements.in ipython==9.14.1 # via @@ -124,7 +124,7 @@ jsonschema[format-nongpl]==4.26.0 # swagger-spec-validator jsonschema-specifications==2025.9.1 # via jsonschema -jupyter-client==8.9.0 +jupyter-client==8.9.1 # via # -r MPContribs/mpcontribs-kernel-gateway/requirements.in # ipykernel @@ -168,7 +168,7 @@ markupsafe==3.0.3 # via # jinja2 # nbconvert -matplotlib==3.10.9 +matplotlib==3.11.0 # via # -r python/requirements.txt # pymatgen-core @@ -186,7 +186,7 @@ mpcontribs-client==5.10.5 # via -r MPContribs/mpcontribs-kernel-gateway/requirements.in mpmath==1.3.0 # via sympy -msgpack==1.1.2 +msgpack==1.2.0 # via # bravado # bravado-core @@ -201,7 +201,7 @@ nbformat==5.10.4 # jupyter-server # nbclient # nbconvert -nest-asyncio==1.6.0 +nest-asyncio2==1.7.2 # via ipykernel networkx==3.6.1 # via pymatgen-core @@ -390,7 +390,7 @@ tornado==6.5.7 # jupyter-kernel-gateway # jupyter-server # terminado -tqdm==4.68.1 +tqdm==4.68.2 # via # mpcontribs-client # pymatgen-core @@ -424,7 +424,7 @@ typing-extensions==4.15.0 # swagger-spec-validator tzdata==2026.2 # via arrow -ujson==5.12.1 +ujson==5.13.0 # via mpcontribs-client uncertainties==3.2.3 # via pymatgen-core diff --git a/mpcontribs-lux/mpcontribs/lux/projects/alab/schemas/experiments.py b/mpcontribs-lux/mpcontribs/lux/projects/alab/schemas/experiments.py index d242ad272..6d6d0018e 100644 --- a/mpcontribs-lux/mpcontribs/lux/projects/alab/schemas/experiments.py +++ b/mpcontribs-lux/mpcontribs/lux/projects/alab/schemas/experiments.py @@ -40,11 +40,27 @@ class Experiment(BaseModel, extra="forbid"): description="Root experiment type (NSC, Na, PG, MINES, TRI)" ) + global_formula: str = Field( + description=( + "The canonical formula for the target material, independent of per-run precursor adjustments." + "Represents what the experiment was ultimately trying to synthesize. This should be same as `formula`." + ), + ) + experiment_subgroup: str | None = Field( default=None, description="Experiment subgroup (e.g., NSC_249, Na_123)" ) - target_formula: str = Field(description="Target chemical formula") + target_formula: str | None = Field( + default=None, + description=( + "The formula used internally to determine precursor weights." + "May differ from the true intended formula (global_formula) due to experimental" + "constraints (e.g. oxygen mass balancing corrections, excess" + "alkali for battery materials). Not always a chemically meaningful" + "representation of what was attempted. Can be null if there is no adjustment for experiment." + ), + ) last_updated: datetime = Field(description="Last modification timestamp") @@ -56,6 +72,11 @@ class Experiment(BaseModel, extra="forbid"): default=None, description="Optional notes about the experiment" ) + precursor_powders: list[str] | None = Field( + default=None, + description="List of precursor powder names used in the experiment", + ) + # === Heating fields (prefix: heating_) === heating_method: Literal["standard", "atmosphere", "manual", "none"] | None = Field( default=None, description="Heating method used" @@ -85,6 +106,10 @@ class Experiment(BaseModel, extra="forbid"): default=None, description="Whether low temperature calcination was used" ) + heating_furnace_name: str | None = Field( + default=None, description="Heating furnace type" + ) + # === Recovery fields (prefix: recovery_) === recovery_total_dosed_mass_mg: float | None = Field( default=None, description="Total mass of all powders dosed in mg" diff --git a/mpcontribs-portal/requirements/deployment.txt b/mpcontribs-portal/requirements/deployment.txt index d4168362c..9954cc8ef 100644 --- a/mpcontribs-portal/requirements/deployment.txt +++ b/mpcontribs-portal/requirements/deployment.txt @@ -24,9 +24,9 @@ boltons==25.0.0 # via # mpcontribs-client # mpcontribs-portal (MPContribs/mpcontribs-portal/pyproject.toml) -boto3==1.43.25 +boto3==1.43.30 # via mpcontribs-portal (MPContribs/mpcontribs-portal/pyproject.toml) -botocore==1.43.25 +botocore==1.43.30 # via # boto3 # s3transfer @@ -103,7 +103,7 @@ idna==3.18 # requests importlib-resources==7.1.0 # via swagger-spec-validator -ipykernel==7.2.0 +ipykernel==7.3.0 # via mpcontribs-portal (MPContribs/mpcontribs-portal/pyproject.toml) ipython==9.14.1 # via @@ -142,7 +142,7 @@ jsonschema[format-nongpl]==4.26.0 # swagger-spec-validator jsonschema-specifications==2025.9.1 # via jsonschema -jupyter-client==8.9.0 +jupyter-client==8.9.1 # via # ipykernel # nbclient @@ -165,7 +165,7 @@ markupsafe==3.0.3 # via # jinja2 # nbconvert -matplotlib==3.10.9 +matplotlib==3.11.0 # via # -r python/requirements.txt # pymatgen-core @@ -185,7 +185,7 @@ mpcontribs-client==5.10.5 # via mpcontribs-portal (MPContribs/mpcontribs-portal/pyproject.toml) mpmath==1.3.0 # via sympy -msgpack==1.1.2 +msgpack==1.2.0 # via # bravado # bravado-core @@ -200,7 +200,7 @@ nbformat==5.10.4 # mpcontribs-portal (MPContribs/mpcontribs-portal/pyproject.toml) # nbclient # nbconvert -nest-asyncio==1.6.0 +nest-asyncio2==1.7.2 # via ipykernel networkx==3.6.1 # via pymatgen-core @@ -367,7 +367,7 @@ tornado==6.5.7 # via # ipykernel # jupyter-client -tqdm==4.68.1 +tqdm==4.68.2 # via # mpcontribs-client # pymatgen-core @@ -396,7 +396,7 @@ typing-extensions==4.15.0 # swagger-spec-validator tzdata==2026.2 # via arrow -ujson==5.12.1 +ujson==5.13.0 # via mpcontribs-client uncertainties==3.2.3 # via pymatgen-core