mcp-molecules 0.1.0__tar.gz

mcp_molecules-0.1.0/.githooks/pre-commit

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+#!/usr/bin/env bash
+# Mirror the CI gate locally: format staged Python files and lint them before
+# the commit lands, so unformatted code can't reach CI.
+# Enable with:  git config core.hooksPath .githooks
+set -euo pipefail
+
+# Staged Python files (Added/Copied/Modified/Renamed), NUL-delimited for safety.
+mapfile -d '' -t files < <(
+    git diff --cached --name-only --diff-filter=ACMR -z -- '*.py'
+)
+[ ${#files[@]} -eq 0 ] && exit 0
+
+# Auto-format, then re-stage anything ruff changed.
+uv run ruff format -- "${files[@]}"
+git add -- "${files[@]}"
+
+# Lint with the same ruleset CI uses; block the commit on any remaining issue.
+if ! uv run ruff check -- "${files[@]}"; then
+    echo "pre-commit: ruff check failed -- fix the issues above and re-commit." >&2
+    exit 1
+fi

mcp_molecules-0.1.0/.github/FUNDING.yml

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+# GitHub Sponsors / funding configuration.
+# This enables the "Sponsor" button on the repository.
+# Sponsorship tiers (and their perks) are configured in the GitHub Sponsors
+# dashboard, not in this file.
+
+github: [laszlopere]
+
+# Other funding platforms are also supported, e.g.:
+# ko_fi: your_kofi_name
+# liberapay: your_liberapay_name
+# custom: ["https://example.com/donate"]

mcp_molecules-0.1.0/.github/workflows/ci.yml

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+name: CI
+
+on:
+  push:
+    branches: [master, main]
+  pull_request:
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.10", "3.11", "3.12", "3.13"]
+
+    steps:
+      - uses: actions/checkout@v6
+
+      - name: Install uv
+        uses: astral-sh/setup-uv@v7
+
+      - name: Install the project
+        # Let uv manage a project venv; installing into the runner's system
+        # Python fails under PEP 668 (externally managed).
+        run: uv sync --all-extras --python ${{ matrix.python-version }}
+
+      - name: Lint (ruff)
+        run: uv run ruff check .
+
+      - name: Format check (ruff)
+        run: uv run ruff format --check .
+
+      - name: Type-check (mypy)
+        run: uv run mypy
+
+      - name: Test (pytest)
+        run: uv run pytest -v

mcp_molecules-0.1.0/.github/workflows/release.yml

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+name: Release
+
+# Publishes to PyPI via Trusted Publishing (OIDC) on a version tag, e.g. v0.2.0.
+# No API tokens are stored: PyPI verifies the GitHub OIDC identity instead.
+on:
+  push:
+    tags: ["v*"]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v6
+
+      - name: Install uv
+        uses: astral-sh/setup-uv@v7
+
+      - name: Build sdist and wheel
+        run: uv build
+
+      - name: Check distributions
+        run: uvx twine check dist/*
+
+      - name: Upload dist artifact
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+  publish:
+    needs: build
+    runs-on: ubuntu-latest
+    # The trusted publisher on PyPI is bound to this environment name.
+    environment: pypi
+    permissions:
+      id-token: write # required for OIDC
+    steps:
+      - name: Download dist artifact
+        uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

mcp_molecules-0.1.0/.gitignore

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+# Byte-compiled / optimized
+__pycache__/
+*.py[cod]
+*$py.class
+
+# Distribution / packaging
+build/
+dist/
+*.egg-info/
+.eggs/
+
+# Virtual environments
+.venv/
+venv/
+
+# Test / tooling caches
+.pytest_cache/
+.ruff_cache/
+.mypy_cache/
+.coverage
+htmlcov/
+
+# Build artifacts: raw datasets fetched by tools/ and generated scratch/cache DBs
+*.jsonl
+*.db
+# ...except the bundled name subset, which IS version-tracked and ships in the
+# wheel (regenerate with tools/build_namedb.py, then commit the result).
+!src/mcp_molecules/data/names_pubchem.db
+
+# Editors
+.idea/
+.vscode/
+*.swp
+
+# Claude Code local settings (personal, not shared)
+.claude/settings.local.json

mcp_molecules-0.1.0/.mcp.json

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+{
+  "mcpServers": {
+    "molecules": {
+      "type": "stdio",
+      "command": "mcp-molecules",
+      "args": [],
+      "env": {}
+    }
+  }
+}

mcp_molecules-0.1.0/CHANGELOG.md

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+# Changelog
+
+All notable changes to **mcp-molecules** are documented here.
+
+The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/),
+and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [0.1.0.dev0] - 2026-06-15
+
+Initial scaffold.
+
+### Added
+- Project skeleton modelled on the other `mcp-*` servers: src-layout,
+  hatchling build, FastMCP server, CI + PyPI Trusted Publishing workflows,
+  GitHub Sponsors and Glama configuration.
+- `info` tool — server availability / version / environment health check.
+- `molecular_weight_calculator` tool — molar-mass calculation ported from the C
+  `mwc` tool (byte-for-byte parity): recursive-descent formula parser with nested
+  groups and isotope labels (`D`, `T`), unit selection (g/mol, kg/mol, Da, u,
+  kDa), propagated NIST uncertainties, monoisotopic masses, and percent
+  composition by mass.
+- Bundled NIST Atomic Weights and Isotopic Compositions data
+  (`nist_atomic_weights.json`) as package data for the forthcoming
+  implementation.