Release interface workflows, AI pipelines, and research environment

.continue/agents/new-config.yaml

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+# This is an example configuration file
+# To learn more, see the full config.yaml reference: https://docs.continue.dev/reference
+
+name: Example Config
+version: 1.0.0
+schema: v1
+
+# Define which models can be used
+# https://docs.continue.dev/customization/models
+models:
+  - name: my gpt-5
+    provider: openai
+    model: gpt-5
+    apiKey: YOUR_OPENAI_API_KEY_HERE
+  - uses: ollama/qwen2.5-coder-7b
+  - uses: anthropic/claude-4-sonnet
+    with:
+      ANTHROPIC_API_KEY: ${{ secrets.ANTHROPIC_API_KEY }}
+
+# MCP Servers that Continue can access
+# https://docs.continue.dev/customization/mcp-tools
+mcpServers:
+  - uses: anthropic/memory-mcp

.dockerignore

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+# Git and version control
+.git
+.gitignore
+.gitattributes
+
+# IDE and editor files
+.vscode
+.cursor
+.continue
+.claude
+.omc
+.playwright-cli
+.research
+.env
+.idea
+*.swp
+*.swo
+*~
+.DS_Store
+
+# Python
+__pycache__
+*.py[cod]
+*$py.class
+*.egg-info
+dist
+build
+.egg
+.pytest_cache
+.mypy_cache
+.ruff_cache
+*.egg
+venv
+env
+.venv
+
+# Test and coverage
+coverage
+htmlcov
+.coverage
+.coverage.*
+
+# Data and artifacts
+*.log
+.tmp
+tmp
+*.pth
+*.pt
+*.pickle
+*.pkl
+checkpoint*
+dataset
+output
+training_*.log
+
+# Docker
+.dockerignore
+Dockerfile
+
+# CI/CD
+.github
+.gitlab-ci.yml
+
+# Documentation build
+docs/_build
+site
+
+# Misc
+*.md
+!README.md
+!docs/DOCKER_RESEARCH.md
+!START_HERE.md
+!QUICK_START.md
+!docs/*.md
+!build_heterojunctions/README.md
+.env.local
+.env.*.local

.env.example

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+INTERFACEML_PORT=8001
+JUPYTER_PORT=8888
+INTERFACEML_WORKSPACE=./.research
+INTERFACEML_UID=1000

.github/workflows/ci.yml

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+name: CI
+
+on:
+  push:
+    branches: [main, devel]
+  pull_request:
+    branches: [main, devel]
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
+
+jobs:
+  lint:
+    name: Lint (ruff)
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.11"
+
+      - name: Install ruff
+        run: pip install ruff
+
+      - name: Ruff check
+        run: ruff check interfaceml/ tests/
+
+      - name: Ruff format check
+        run: ruff format --check interfaceml/ tests/
+
+  test-core:
+    name: Test (Python ${{ matrix.python-version }})
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Cache pip
+        uses: actions/cache@v4
+        with:
+          path: ~/.cache/pip
+          key: ${{ runner.os }}-pip-${{ matrix.python-version }}-${{ hashFiles('pyproject.toml', 'requirements.txt') }}
+          restore-keys: |
+            ${{ runner.os }}-pip-${{ matrix.python-version }}-
+
+      - name: Install package
+        run: |
+          pip install --upgrade pip
+          pip install -e ".[dev]"
+
+      - name: Run core tests
+        run: |
+          python -m pytest tests/ -v --tb=short \
+            --ignore=tests/test_model_and_diffusion.py \
+            --ignore=tests/test_generate_utils.py \
+            -x
+
+  test-ml:
+    name: Test ML (PyTorch)
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.11"
+
+      - name: Cache pip
+        uses: actions/cache@v4
+        with:
+          path: ~/.cache/pip
+          key: ${{ runner.os }}-pip-ml-${{ hashFiles('pyproject.toml', 'fullerene_e3gen/requirements.txt') }}
+          restore-keys: |
+            ${{ runner.os }}-pip-ml-
+
+      - name: Install dependencies
+        run: |
+          pip install --upgrade pip
+          pip install -e ".[dev,ai]"
+
+      - name: Run ML tests
+        run: |
+          python -m pytest tests/test_model_and_diffusion.py tests/test_generate_utils.py -v --tb=short -x
+
+  typecheck:
+    name: Type check (mypy)
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.11"
+
+      - name: Install dependencies
+        run: |
+          pip install --upgrade pip
+          pip install -e ".[dev]"
+
+      - name: Run mypy
+        run: mypy interfaceml/ --ignore-missing-imports
+        continue-on-error: true  # informational for now

.gitignore

@@ -65,6 +65,10 @@ dmypy.json
 *.rej
 nohup.out
 webserver.log
+.env
+.research/
+output/playwright/
+.playwright-cli/
 
 # Output files (keep examples but ignore test outputs)
 examples/output/*.vasp

Dockerfile

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+FROM python:3.11-slim@sha256:e41613d42d4891e4930f79523f93f81bbc7632584ec65e36ab055f41a800b41e
+
+WORKDIR /app
+
+ENV PYTHONUNBUFFERED=1 \
+    PYTHONDONTWRITEBYTECODE=1 \
+    MPLCONFIGDIR=/tmp/matplotlib \
+    OMP_NUM_THREADS=2
+
+RUN apt-get update && apt-get install -y --no-install-recommends libgomp1 git \
+    && rm -rf /var/lib/apt/lists/*
+
+COPY requirements-research.lock ./
+RUN --mount=type=cache,target=/root/.cache/pip \
+    pip install --require-hashes -r requirements-research.lock
+
+COPY . .
+RUN pip install --no-cache-dir --no-deps .
+
+ARG USER_ID=1000
+RUN useradd -m -u "${USER_ID}" interfaceml \
+    && mkdir -p /workspace \
+    && chown interfaceml:interfaceml /workspace
+USER interfaceml
+
+HEALTHCHECK --interval=15s --timeout=10s --start-period=60s --retries=5 \
+    CMD python -c "import json, urllib.request; data = json.load(urllib.request.urlopen('http://localhost:5000/api/health')); assert data['status'] == 'ok' and data['core_available']"
+
+EXPOSE 5000 8888
+
+CMD ["gunicorn", "--bind", "0.0.0.0:5000", "--workers", "1", "--threads", "4", "--timeout", "300", "interfaceml.web.app:app"]