diff --git a/.github/actions/python-uv-setup/action.yml b/.github/actions/python-uv-setup/action.yml index 03c3f004..6ac9145d 100644 --- a/.github/actions/python-uv-setup/action.yml +++ b/.github/actions/python-uv-setup/action.yml @@ -1,5 +1,6 @@ name: "python-uv-setup" description: "Common Python + uv setup, deps install, and optional debug" + inputs: python-version: description: "Python version" @@ -8,6 +9,18 @@ inputs: description: "Enable debug output" required: false default: "false" + lockfile: + description: "Lockfile to use" + required: false + default: "uv.lock.cpu" + extras: + description: "Extra dependency set to install" + required: false + default: "cpu" + dependency-groups: + description: "Dependency group to install" + required: false + default: "dev" runs: using: "composite" @@ -40,34 +53,22 @@ runs: uses: actions/cache@v4 with: path: ~/.cache/uv - key: ${{ runner.os }}-uv-${{ hashFiles('pip/*.txt') }} + key: ${{ runner.os }}-py${{ inputs.python-version }}-uv-${{ hashFiles('pyproject.toml', 'uv.lock.cpu') }} restore-keys: | - ${{ runner.os }}-uv- - - - name: Create virtual environment - shell: bash - run: | - uv venv --seed .venv + ${{ runner.os }}-py${{ inputs.python-version }}-uv- - name: Install dependencies shell: bash run: | set -euxo pipefail + cp "${{ inputs.lockfile }}" uv.lock + uv venv .venv . .venv/bin/activate - - which python - python -V - - uv pip install -e . - if [ -f pip/cpu_requirements.txt ]; then uv pip install -r pip/cpu_requirements.txt; fi - if [ -f pip/dev_requirements.txt ]; then uv pip install -r pip/dev_requirements.txt; fi + uv sync --extra "${{ inputs.extras }}" --group "${{ inputs.dependency-groups }}" --locked - name: Debug - what is installed if: ${{ inputs.debug == 'true' }} shell: bash run: | . .venv/bin/activate - python -m pip --version - python -V - uv --version - uv pip list \ No newline at end of file + uv pip list diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 7987f0f9..ff978b62 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -1,8 +1,34 @@ +# How to run manually: +# 1. Go to the GitHub repository. +# 2. Click the "Actions" tab. +# 3. Select this workflow, "docker publish". +# 4. Click "Run workflow". +# 5. Choose the desired inputs, then click "Run workflow". + name: docker publish on: - release: - types: [published] + workflow_dispatch: + inputs: + env: + description: "Deployment environment" + required: true + default: "prod" + type: choice + options: + - prod + - staging + target: + description: "Which image(s) to build" + required: true + default: "all" + type: choice + options: + - all + - gpu + - rocm + - cpu-amd64 + - cpu-arm64 jobs: build-and-push: @@ -11,10 +37,19 @@ jobs: fail-fast: false matrix: include: + # Uses Dockerfile.gpu - name: gpu platform: gpu + arch: "" + # Uses Dockerfile.rocm + - name: rocm + platform: rocm + arch: "" + # Uses Dockerfile.cpu - name: cpu-amd64 platform: cpu + arch: "" + # Uses Dockerfile.arm - name: cpu-arm64 platform: arm arch: linux/arm64 @@ -34,14 +69,14 @@ jobs: password: ${{ secrets.DOCKER_PASSWORD }} - name: Checkout code - uses: actions/checkout@v3 + uses: actions/checkout@v4 with: fetch-depth: 1 - name: Build and push Docker image - run: | - make push-docker + if: ${{ github.event.inputs.target == 'all' || github.event.inputs.target == matrix.name }} + run: make push-docker env: - ENV: prod + ENV: ${{ github.event.inputs.env }} PLATFORM: ${{ matrix.platform }} ARCH: ${{ matrix.arch }} diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml new file mode 100644 index 00000000..a4f90e24 --- /dev/null +++ b/.github/workflows/publish.yml @@ -0,0 +1,131 @@ +name: Publish Python Package + +# Publish atomsci-ampl to TestPyPI and PyPI +# +# Owner -> ATOMScience-org +# Repository name -> AMPL +# Project -> atomsci-ampl +# +# This workflow is manual only. +# +# Workflow behavior: +# +# 1. Build the package distribution +# 2. Optionally publish to TestPyPI +# 3. Optionally publish to PyPI +# +# How to use: +# +# - Run this workflow manually from the GitHub Actions tab +# - Choose whether to publish to TestPyPI +# - Choose whether to publish to PyPI +# +# Notes: +# +# - Package versions cannot be reused once published +# - For TestPyPI testing, use development version names such as: +# +# 1.2.3.dev1 +# +# - If you want PyPI publication to require approval, configure +# protection rules on the "pypi" environment +# +# Recommended usage: +# +# - TestPyPI only: +# publish_testpypi = true +# publish_pypi = false +# +# - TestPyPI and PyPI: +# publish_testpypi = true +# publish_pypi = true + +on: + workflow_dispatch: + inputs: + publish_testpypi: + description: "Publish to TestPyPI" + required: true + type: boolean + default: true + publish_pypi: + description: "Publish to PyPI" + required: true + type: boolean + default: false + +permissions: + contents: read + +jobs: + # Job 1: Build the source distribution and wheel + build: + name: Build package + runs-on: ubuntu-latest + + steps: + - name: Check out repository + uses: actions/checkout@v4 + + - name: Set up Python + uses: actions/setup-python@v5 + with: + python-version: "3.x" + + - name: Install uv + uses: astral-sh/setup-uv@v4 + + - name: Build sdist and wheel + run: uv build + + - name: Upload dist artifact + uses: actions/upload-artifact@v4 + with: + name: dist + path: dist/ + retention-days: 7 + + # Job 2: Optionally publish to TestPyPI + publish-test: + name: Publish to TestPyPI + runs-on: ubuntu-latest + needs: build + if: ${{ inputs.publish_testpypi }} + environment: testpypi + + steps: + - name: Download dist artifact + uses: actions/download-artifact@v4 + with: + name: dist + path: dist/ + + - name: Publish to TestPyPI + uses: pypa/gh-action-pypi-publish@release/v1 + with: + repository-url: https://test.pypi.org/legacy/ + user: __token__ + password: ${{ secrets.TEST_PYPI_API_TOKEN }} + + # Job 3: Optionally publish to PyPI + # This runs only if PyPI publishing was selected. + # It also depends on the TestPyPI job, so TestPyPI must be selected too. + publish-pypi: + name: Publish to PyPI + runs-on: ubuntu-latest + needs: publish-test + if: ${{ inputs.publish_testpypi && inputs.publish_pypi }} + environment: pypi + + 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 + with: + user: __token__ + password: ${{ secrets.PYPI_API_TOKEN }} diff --git a/.github/workflows/pytest.yml b/.github/workflows/pytest.yml index 98087924..e372a67d 100644 --- a/.github/workflows/pytest.yml +++ b/.github/workflows/pytest.yml @@ -20,14 +20,24 @@ jobs: - uses: ./.github/actions/python-uv-setup with: python-version: ${{ matrix.python-version }} + lockfile: uv.lock.cpu + extras: cpu + dependency-groups: dev debug: "false" - - name: pytest + - name: Run modac unit tests shell: bash + working-directory: atomsci/modac/test/unit run: | - . .venv/bin/activate - cd atomsci/modac/test/unit && python -m pytest --capture=sys --capture=fd --cov=atomsci/ -vv - cd "${{ github.workspace }}/atomsci/ddm/test/unit" && python -m pytest -m "not moe_required" -n 2 --capture=fd --cov=atomsci -vv --durations=4 --durations-min=0.05 + . "${{ github.workspace }}/.venv/bin/activate" + python -m pytest --capture=sys --capture=fd --cov=atomsci/ -vv + + - name: Run ddm unit tests + shell: bash + working-directory: atomsci/ddm/test/unit + run: | + . "${{ github.workspace }}/.venv/bin/activate" + python -m pytest -m "not moe_required" -n 2 --capture=fd --cov=atomsci -vv --durations=4 --durations-min=0.05 - name: Save coverage uses: actions/upload-artifact@v4 @@ -56,13 +66,16 @@ jobs: - uses: ./.github/actions/python-uv-setup with: python-version: ${{ matrix.python-version }} + lockfile: uv.lock.cpu + extras: cpu + dependency-groups: dev debug: "false" - name: Debug - dgl + torchdata + shadowing shell: bash if: ${{ env.DEBUG_DGL == 'true' }} run: | - . .venv/bin/activate + . "${{ github.workspace }}/.venv/bin/activate" set -x which python @@ -76,11 +89,11 @@ jobs: python -m pip show torch torchdata dgl dgllife || true python -m pip freeze | grep -E '^(torch|torchdata|dgl|dgllife|numpy)=' || true - - name: pytest + - name: Run integrative tests shell: bash + working-directory: atomsci/ddm/test/integrative run: | - . .venv/bin/activate - cd atomsci/ddm/test/integrative + . "${{ github.workspace }}/.venv/bin/activate" ./integrative_batch_chunk_tests ${{ matrix.chunk }} - name: Save coverage diff --git a/.gitignore b/.gitignore index 976e80b8..e70d13d7 100644 --- a/.gitignore +++ b/.gitignore @@ -123,6 +123,8 @@ celerybeat.pid # Environments .env .venv +.venv-* +uv.lock env/ venv/ ENV/ diff --git a/.readthedocs.yml b/.readthedocs.yml index 6c7fb338..73139e0f 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -1,14 +1,21 @@ # .readthedocs.yml # Read the Docs configuration file # See https://docs.readthedocs.io/en/stable/config-file/v2.html for details +# -# Required -version: 1 +version: 2 + +build: + os: ubuntu-22.04 + tools: + python: "3.10" -# Build documentation in the docs/ directory with Sphinx sphinx: configuration: docs/source/conf.py -# Optionally set the version of Python and requirements required to build your docs python: - version: 3.7 + install: + - method: pip + path: . + extra_requirements: + - docs diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index e608b538..da95a870 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -50,7 +50,19 @@ git fetch upstream git rebase upstream/master ``` -2. Set up a new environment for AMPL by following these [instructions](https://github.com/ATOMScience-org/AMPL#install). +2. Set up a new environment for AMPL by following these [instructions](https://github.com/ATOMScience-org/AMPL#installation). + +This project uses [`uv`](https://docs.astral.sh/uv/) (a fast Python package and project manager) together with `pyproject.toml` and `uv.lock` for dependency management. + +### Prerequisites +- Install **uv** (recommended way): + ```bash + # On macOS / Linux + curl -LsSf https://astral.sh/uv/install.sh | sh + + # On Windows (PowerShell) + powershell -ExecutionPolicy ByPass -c "irm https://astral.sh/uv/install.ps1 | iex" + ``` Keep in mind, every contribution must pass the unit tests. diff --git a/Dockerfile.arm b/Dockerfile.arm index 7078fd3f..65476b23 100644 --- a/Dockerfile.arm +++ b/Dockerfile.arm @@ -1,50 +1,20 @@ -FROM python:3.10 +FROM --platform=linux/arm64 python:3.10-slim -# Prevent interactive dialogs from halting the build -ENV DEBIAN_FRONTEND=noninteractive - -RUN apt-get update -y && apt-get install -y \ +RUN apt-get update && apt-get install -y \ build-essential \ - libcairo2-dev \ - libhdf5-dev \ - pkg-config \ - && apt-get clean \ + git \ + curl \ + ca-certificates \ && rm -rf /var/lib/apt/lists/* -# Install uv -# Option A (recommended): official installer -RUN curl -LsSf https://astral.sh/uv/install.sh | sh -ENV PATH="/root/.local/bin:${PATH}" - -COPY ./pip/mchip_requirements.txt ./pip/mchip_requirements.txt -RUN uv pip install --system -v --no-cache-dir \ - --trusted-host pypi.python.org \ - --trusted-host files.pythonhosted.org \ - --trusted-host pypi.org \ - --trusted-host data.dgl.ai \ - --trusted-host download.pytorch.org \ - -r ./pip/mchip_requirements.txt +RUN pip install --no-cache-dir uv -COPY ./pip/mchip_dev_requirements.txt ./pip/mchip_dev_requirements.txt -RUN uv pip install --system -v --no-cache-dir \ - --trusted-host pypi.python.org \ - --trusted-host files.pythonhosted.org \ - --trusted-host pypi.org \ - --trusted-host data.dgl.ai \ - --trusted-host download.pytorch.org \ - -r ./pip/mchip_dev_requirements.txt +WORKDIR /app -COPY setup.py . +COPY pyproject.toml . COPY VERSION . -COPY build.sh . -COPY ./atomsci atomsci/ +COPY atomsci ./atomsci -# Install atomsci-ampl -RUN ./build.sh -RUN uv pip install -e . +RUN uv sync --extra mchip --group docker --no-dev -# Clean up -RUN apt-get purge -y build-essential && \ - apt-get autoremove -y && \ - rm -rf /var/lib/apt/lists/* -RUN rm -rf /root/.cache/pip +CMD ["uv", "run", "python", "-c", "import atomsci; print('arm64/mchip-style ok')"] diff --git a/Dockerfile.cpu b/Dockerfile.cpu index 0c372b24..100ee8e3 100644 --- a/Dockerfile.cpu +++ b/Dockerfile.cpu @@ -1,50 +1,12 @@ -FROM python:3.10 +FROM python:3.10-slim -# Prevent interactive dialogs from halting the build -ENV DEBIAN_FRONTEND=noninteractive +RUN pip install uv +WORKDIR /app -RUN apt-get update -y && apt-get install -y \ - build-essential \ - libcairo2-dev \ - libhdf5-dev \ - pkg-config \ - && apt-get clean \ - && rm -rf /var/lib/apt/lists/* - -# Install uv -# Option A (recommended): official installer -RUN curl -LsSf https://astral.sh/uv/install.sh | sh -ENV PATH="/root/.local/bin:${PATH}" - -COPY ./pip/cpu_requirements.txt ./pip/cpu_requirements.txt -RUN uv pip install --system -v --no-cache-dir \ - --trusted-host pypi.python.org \ - --trusted-host files.pythonhosted.org \ - --trusted-host pypi.org \ - --trusted-host data.dgl.ai \ - --trusted-host download.pytorch.org \ - -r ./pip/cpu_requirements.txt - -COPY ./pip/dev_requirements.txt ./pip/dev_requirements.txt -RUN uv pip install --system -v --no-cache-dir \ - --trusted-host pypi.python.org \ - --trusted-host files.pythonhosted.org \ - --trusted-host pypi.org \ - --trusted-host data.dgl.ai \ - --trusted-host download.pytorch.org \ - -r ./pip/dev_requirements.txt - -COPY setup.py . +COPY pyproject.toml . +COPY atomsci ./atomsci COPY VERSION . -COPY build.sh . -COPY ./atomsci atomsci/ -# Install atomsci-ampl -RUN ./build.sh -RUN pip install -e . +RUN uv sync --extra cpu -# Clean up -RUN apt-get purge -y build-essential && \ - apt-get autoremove -y && \ - rm -rf /var/lib/apt/lists/* -RUN rm -rf /root/.cache/pip +CMD ["uv", "run", "python", "-c", "import atomsci; print('cpu ok')"] diff --git a/Dockerfile.gpu b/Dockerfile.gpu index 6a0c497a..88ed0553 100644 --- a/Dockerfile.gpu +++ b/Dockerfile.gpu @@ -1,50 +1,13 @@ -FROM python:3.10 +FROM nvidia/cuda:12.1.1-cudnn8-runtime-ubuntu22.04 -# Prevent interactive dialogs from halting the build -ENV DEBIAN_FRONTEND=noninteractive +RUN apt-get update && apt-get install -y python3.10 python3-pip +RUN python3.10 -m pip install uv -RUN apt-get update -y && apt-get install -y \ - build-essential \ - libcairo2-dev \ - libhdf5-dev \ - pkg-config \ - && apt-get clean \ - && rm -rf /var/lib/apt/lists/* - -# Install uv -# Option A (recommended): official installer -RUN curl -LsSf https://astral.sh/uv/install.sh | sh -ENV PATH="/root/.local/bin:${PATH}" - -COPY ./pip/cuda_requirements.txt ./pip/cuda_requirements.txt -RUN uv pip install --system -v --no-cache-dir \ - --trusted-host pypi.python.org \ - --trusted-host files.pythonhosted.org \ - --trusted-host pypi.org \ - --trusted-host data.dgl.ai \ - --trusted-host download.pytorch.org \ - -r ./pip/cuda_requirements.txt - -COPY ./pip/dev_requirements.txt ./pip/dev_requirements.txt -RUN uv pip install --system -v --no-cache-dir \ - --trusted-host pypi.python.org \ - --trusted-host files.pythonhosted.org \ - --trusted-host pypi.org \ - --trusted-host data.dgl.ai \ - --trusted-host download.pytorch.org \ - -r ./pip/dev_requirements.txt - -COPY setup.py . +WORKDIR /app +COPY pyproject.toml . +COPY atomsci ./atomsci COPY VERSION . -COPY build.sh . -COPY ./atomsci atomsci/ -# Install atomsci-ampl -RUN ./build.sh -RUN pip install -e . +RUN uv sync --extra cuda -# Clean up -RUN apt-get purge -y build-essential && \ - apt-get autoremove -y && \ - rm -rf /var/lib/apt/lists/* -RUN rm -rf /root/.cache/pip +CMD ["uv", "run", "python3.10", "-c", "import atomsci; print('cuda ok')"] diff --git a/Dockerfile.rocm b/Dockerfile.rocm new file mode 100644 index 00000000..c75e3f71 --- /dev/null +++ b/Dockerfile.rocm @@ -0,0 +1,22 @@ +FROM rocm/dev-ubuntu-22.04:6.1 + +RUN apt-get update && apt-get install -y \ + python3.10 \ + python3-pip \ + python3.10-venv \ + build-essential \ + git \ + curl \ + ca-certificates + +RUN python3.10 -m pip install --no-cache-dir uv + +WORKDIR /app + +COPY pyproject.toml . +COPY VERSION . +COPY atomsci ./atomsci + +RUN uv sync --extra rocm --group docker --no-dev + +CMD ["uv", "run", "python3.10", "-c", "import atomsci; print('rocm ok')"] diff --git a/Makefile b/Makefile index f910f734..71be804a 100644 --- a/Makefile +++ b/Makefile @@ -46,8 +46,9 @@ VENV ?= atomsci-env # Work Directory WORK_DIR ?= work -.PHONY: build-docker install install-dev install-system install-venv jupyter-notebook jupyter-lab \ - pytest ruff ruff-fix setup uninstall uninstall-dev uninstall-system uninstall-venv +.PHONY: update-lock-cpu update-lock-cuda update-lock-rocm update-lock-mchip sync-cpu sync-cuda sync-rocm sync-mchip \ + build-docker install install-dev install-system install-venv jupyter-notebook jupyter-lab \ + pytest ruff ruff-fix setup # Load Docker image load-docker: @@ -67,7 +68,7 @@ save-docker: # Build Docker image build-docker: - @echo "Building Docker image for $(PLATFORM)" + @echo "Building Docker image for $(PLATFORM) " docker buildx build -t $(IMAGE_REPO):$(TAG) --build-arg ENV=$(ENV) $(PLATFORM_ARG) --load -f Dockerfile.$(PLATFORM) . install: install-system @@ -155,19 +156,30 @@ setup: $(VENV)/bin/pip install -r pip/dev_requirements.txt $(MAKE) install-venv -uninstall: uninstall-system +# for uv env -# Uninstall atomsci-ampl from user space -uninstall-dev: - @echo "Uninstalling atomsci-ampl for user" - $(PYTHON_BIN) -m pip uninstall atomsci-ampl --user --yes +# use these to create/update a lock env. for maintainers only +update-lock-cpu: + ./update_uv_lock.sh cpu -# Uninstall atomsci-ampl system-wide -uninstall-system: - @echo "Uninstalling atomsci-ampl from $(PYTHON_BIN)" - $(PYTHON_BIN) -m pip uninstall atomsci-ampl --yes +update-lock-cuda: + ./update_uv_lock.sh cuda -# Uninstall atomsci-ampl from virtual environment -uninstall-venv: - @echo "Uninstalling atomsci-ampl from $(VENV)/" - $(VENV)/bin/python -m pip uninstall atomsci-ampl --yes +update-lock-rocm: + ./update_uv_lock.sh rocm + +update-lock-mchip: + ./update_uv_lock.sh mchip + +# use the matching lockfile to create or refresh .venv-. for general users +sync-cpu: + ./sync_uv_env.sh cpu + +sync-cuda: + ./sync_uv_env.sh cuda + +sync-rocm: + ./sync_uv_env.sh rocm + +sync-mchip: + ./sync_uv_env.sh mchip \ No newline at end of file diff --git a/Makefile.md b/Makefile.md index 73965288..6050d4cf 100644 --- a/Makefile.md +++ b/Makefile.md @@ -39,13 +39,6 @@ This Makefile is designed to manage Jupyter environments, Docker images, and the - `make save-docker`: Save the Docker image to a tarball (`ampl-$(PLATFORM)-$(ENV).tar.gz`). - `make build-docker`: Build the Docker image for the specified platform and environment. -- **Installation:** - - - `make install`: Install `atomsci-ampl` system-wide. - - `make install-dev`: Install `atomsci-ampl` in user space. - - `make install-system`: Install `atomsci-ampl` system-wide. - - `make install-venv`: Install `atomsci-ampl` in a virtual environment. - - **Jupyter Notebook and Lab:** - `make jupyter-notebook`: Start a Jupyter Notebook server. @@ -63,13 +56,6 @@ This Makefile is designed to manage Jupyter environments, Docker images, and the - `make shell`: Go inside the container's shell. -- **Setup and Uninstallation:** - - `make setup`: Set up a virtual environment and install dependencies. - - `make uninstall`: Uninstall `atomsci-ampl` system-wide. - - `make uninstall-dev`: Uninstall `atomsci-ampl` from user space. - - `make uninstall-system`: Uninstall `atomsci-ampl` system-wide. - - `make uninstall-venv`: Uninstall `atomsci-ampl` from the virtual environment. - ### **Usage Examples** #### **Managing Docker Images** @@ -108,10 +94,10 @@ make jupyter-lab #### **Setting Up the Development Environment** -To set up a virtual environment with the appropriate dependencies: +To set up a virtual environment with a specified platform: ```bash -make setup +make sync- ``` This Makefile provides a comprehensive approach to managing Docker images, running Jupyter servers, and handling the installation and setup of your development environment. It streamlines workflows, making it easier to maintain and develop the `atomsci-ampl` project. diff --git a/README.md b/README.md index ecb459c2..248928de 100644 --- a/README.md +++ b/README.md @@ -10,8 +10,9 @@ An open-source, end-to-end software pipeline for data curation, model building, *Created by the [Accelerating Therapeutics for Opportunities in Medicine (ATOM) Consortium](https://atomscience.org)* - - +

+ AMPL logo +

The ATOM Modeling PipeLine (AMPL) extends the functionality of DeepChem and supports an array of machine learning and molecular featurization tools to predict key potency, safety and pharmacokinetic-relevant parameters. AMPL has been benchmarked on a large collection of pharmaceutical datasets covering a wide range of parameters. This is a living software project with active development. Check back for continued updates. Feedback is welcomed and appreciated, and the project is open to contributions! An [article describing the AMPL project](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b01053) was published in JCIM. The AMPL pipeline documentation is available [here](https://ampl.readthedocs.io/en/latest/pipeline.html). @@ -25,11 +26,25 @@ In addition to our written tutorials, we now provide a series of video tutorials --- ## Table of contents -- [Install](#install) - - [Quick Install](#installation-quick-summary) - - [Jupyter kernel](#create-jupyter-notebook-kernel-optional) - - [Docker](#install-with-docker) - - [Uninstall](#uninstall) +- [Installation](#installation) + - [Install the published package from PyPI](#install-the-published-package-from-pypi) + - [Get the latest release version from PyPI](#get-the-latest-release-version-from-pypi) + - [Set up an `uv` environment for development](#set-up-an-uv-environment-for-development) + - [What is `uv`?](#what-is-uv) + - [Requirements](#requirements) + - [Install `uv`](#install-uv) + - [Choose your platform](#choose-your-platform) + - [Create or refresh your environment](#create-or-refresh-your-environment) + - [Daily use](#daily-use) + - [Platform lockfiles](#platform-lockfiles) + - [For maintainers only](#for-maintainers-only) + - [Troubleshooting](#troubleshooting) + - [`uv` not found](#uv-not-found) + - [Wrong Python or missing `pytest`](#wrong-python-or-missing-pytest) + - [Import or package problems](#import-or-package-problems) + - [Building AMPL for Local Development](#building-ampl-for-local-development) + - [Build and install from a local clone](#build-and-install-from-a-local-clone) + - [Optional, for LLNL LC only](#optional-for-llnl-lc-only) - [AMPL Features](#ampl-features) - [Running AMPL](#running-ampl) - [Tests](#tests) @@ -43,126 +58,228 @@ In addition to our written tutorials, we now provide a series of video tutorials ## Useful links - [Pipeline parameters (options)](atomsci/ddm/docs/PARAMETERS.md) - [Library documentation](https://ampl.readthedocs.io/en/latest/index.html) + --- -## Install -AMPL 1.8 supports Python 3.10 CPU or CUDA-enabled machines using CUDA 11.8 on Linux. All other systems are experimental. For a quick install summary, see [here](#install-summary). We do not support other CUDA versions because there are multiple ML package dependency conflicts that can occur. For more information you can look at [DeepChem](https://deepchem.readthedocs.io/en/latest/get_started/installation.html), [TensorFlow](https://www.tensorflow.org/install/pip), [PyTorch](https://pytorch.org/get-started/locally/), [DGL](https://www.dgl.ai/pages/start.html). -For installation on Apple Silicon M Chips, please see the Docker container instructions. +## Installation + +AMPL supports Python 3.10 and provides platform-specific environments for `cpu`, `cuda`, `rocm`, and `mchip`. + +For dependency-specific installation details, see: +- [DeepChem](https://deepchem.readthedocs.io/en/latest/get_started/installation.html) +- [TensorFlow](https://www.tensorflow.org/install/pip) +- [PyTorch](https://pytorch.org/get-started/locally/) +- [DGL](https://www.dgl.ai/pages/start.html) + +AMPL uses [`uv`](https://docs.astral.sh/uv/) for Python environment and dependency management. -### Create pip environment +### Install the published package from PyPI -#### 1. Create a virtual env with Python 3.10 -Make sure to create your virtual env in a convenient directory that has at least 12Gb space. +Use this option if you want to install the released `atomsci-ampl` package without cloning this repository. -Go to the directory where the new environment directory be installed in. Define an environment variable - "ENVROOT". +If you are working from a local checkout of this repo, use the local `uv` environment workflow above instead. +> **Note:** AMPL requires Python 3.10. For LLNL users on LC, run `module load python/3.10.8`. + +### Get the latest release version from PyPI + +Create or activate a Python 3.10 environment, then install: ```bash -export ENVROOT=~/workspace # for LLNL LC users, use your workspace -or -export ENVROOT=~ # or the directory as your environment root +pip install atomsci-ampl ``` -> *We use "workspace" and "atomsci-env" as an example here.* +Or use `uv` install: + +Example: +```bash +uv venv --python 3.10 <.venv_name> +source <.venv_name>/bin/activate +uv pip install atomsci-ampl +``` + +--- + +### Set up an `uv` environment for local development + +Use this workflow if you want to run or develop AMPL from a local clone of this repository. + +#### What is `uv`? + +`uv` is the Python environment and dependency tool used by this project. It creates virtual environments and installs the packages defined in `pyproject.toml`. + +#### Requirements + +| Item | Value | +|---|---| +| Python | 3.10 | +| Supported range | `>=3.10,<3.11` | +| Platforms | `cpu`, `cuda`, `rocm`, `mchip` | +#### Install `uv` + +Install `uv` with one of the following: +```bash +curl -LsSf https://astral.sh/uv/install.sh | sh +``` +or +```bash +pip install uv +``` +Verify the installation: ```bash -# LLNL only: -# module load python/3.10.8 -cd $ENVROOT -python3.10 -m venv atomsci-env +uv --version ``` +#### Choose your platform + +| Platform | Use this if... | Environment | +|---|---|---| +| `cpu` | you want a CPU-only environment | `.venv-cpu` | +| `cuda` | you are using NVIDIA GPUs on Linux | `.venv-cuda` | +| `rocm` | you are using AMD GPUs | `.venv-rocm` | +| `mchip` | you are on Apple Silicon | `.venv-mchip` | + +#### Create or refresh your environment -#### 2. Activate the environment +For most users, use the `make sync-` commands: +```bash +make sync-cpu +``` +Other options: ```bash -source $ENVROOT/atomsci-env/bin/activate +make sync-cuda +make sync-rocm +make sync-mchip ``` +Then activate the environment: +```bash +source .venv-cpu/bin/activate +``` +Replace `cpu` with your platform as needed. -#### 3. Update pip +Example: ```bash -pip install pip --upgrade +make sync-cpu +source .venv-cpu/bin/activate ``` +#### Daily use -#### 4. Clone AMPL repository +If the environment is already working, you can usually just activate it: ```bash -git clone https://github.com/ATOMScience-org/AMPL.git +source .venv-cpu/bin/activate +``` +If commands like `pytest` are missing, or imports fail, refresh the environment: +```bash +make sync-cpu +source .venv-cpu/bin/activate ``` +#### Platform lockfiles + +This project keeps one lockfile per platform: + +| Platform | Lockfile | Environment | +|---|---|---| +| `cpu` | `uv.lock.cpu` | `.venv-cpu` | +| `cuda` | `uv.lock.cuda` | `.venv-cuda` | +| `rocm` | `uv.lock.rocm` | `.venv-rocm` | +| `mchip` | `uv.lock.mchip` | `.venv-mchip` | + +The `make sync-` commands use the matching lockfile to create or refresh `.venv-`. + +#### For maintainers only -#### 5. Install pip requirements -Depending on system performance, creating the environment can take some time. -> ***Note:*** *Based on which environment (CPU or CUDA) to run on, only run one of the following:* +If dependencies change in `pyproject.toml`, you **must** regenerate the platform lockfile: -- CPU-only installation: ```bash -cd AMPL/pip -pip install -r cpu_requirements.txt +make update-lock-cpu ``` -- CUDA installation: +Other supported targets: +```bash +make update-lock-cuda +make update-lock-rocm +make update-lock-mchip +``` + +These commands create the lockfile if it does not already exist, or update it if it does. + +**Any changes to `pyproject.toml` or `uv.lock.` must be committed and pushed to the AMPL GitHub repository. Do not leave regenerated lockfiles uncommitted.** + +Most users do not need to run `make update-lock-`. -First load the CUDA module. Then run cuda specific package install. +#### Troubleshooting +##### `uv` not found ```bash -cd AMPL/pip -# LLNL only: -# module load cuda/11.8 -pip install -r cuda_requirements.txt +uv --version ``` -If you get `out of memory` errors, try setting these environment variables: +If this fails, install `uv` and start a new shell. + +##### Wrong Python or missing `pytest` + +Check: +```bash +which python +python --version +which pytest ``` -export LD_LIBRARY_PATH=/lib:$LD_LIBRARY_PATH -export PYTHONUSERBASE= -export OPENBLAS_NUM_THREADS=1 -export OMP_NUM_THREADS=48 -export PYTORCH_HIP_ALLOC_CONF=gargage_collection_threshold:0.9,max_split_size_mb:128 -export TF_FORCE_GPU_ALLOW_GROWTH=true +They should point into the active environment, for example: +```bash +.venv-cpu/bin/python +.venv-cpu/bin/pytest ``` +If not, refresh the environment: +```bash +make sync-cpu +source .venv-cpu/bin/activate +``` +##### Import or package problems -- Install pytest, plotting packages for development, test use. +Refresh the environment: +```bash +make sync-cpu +source .venv-cpu/bin/activate +``` +### Building AMPL for Local Development +If you want to develop AMPL locally from a repository checkout: ```bash -cd AMPL/pip -pip install -r dev_requirements.txt +git clone https://github.com/ATOMScience-org/AMPL.git +cd AMPL +./install-dev.sh ``` -#### 6. *(Optional) LLNL LC only*: if you use [model_tracker](https://ampl.readthedocs.io/en/latest/pipeline.html#module-pipeline.model_tracker), install atomsci.clients +This installs the package from the local source tree, so code changes are available without reinstalling. + +#### Build and install from a local clone + +If you want to build the package locally and then install the built artifact: +```bash +git clone https://github.com/ATOMScience-org/AMPL.git +cd AMPL +./build.sh +./install.sh +``` +#### Optional, for LLNL LC only + +If you use [model_tracker](https://ampl.readthedocs.io/en/latest/pipeline.html#module-pipeline.model_tracker), install `atomsci.clients`: ```bash -# LLNL only: required for ATOM model_tracker pip install -r clients_requirements.txt ``` -### Install AMPL -Run the following to build the "atomsci" modules. This is required. +--- + +## Create jupyter notebook kernel (optional) +To run AMPL from Jupyter Notebook, first activate your environment and then run: ```bash -# return to AMPL parent directory -cd .. -./build.sh -pip install -e . +python -m ipykernel install --user --name atomsci-env ``` --- -## Installation Quick Summary +#### *(Optional) LLNL LC only*: if you use [model_tracker](https://ampl.readthedocs.io/en/latest/pipeline.html#module-pipeline.model_tracker), install atomsci.clients ```bash -export ENVROOT=~/workspace # set ENVROOT example -# LLNL only: -# module load python/3.10.8 - -python3.10 -m venv atomsci-env # create environment with Python 3.10 -source $ENVROOT/atomsci-env/bin/activate -pip install pip --upgrade - -git clone https://github.com/ATOMScience-org/AMPL.git # clone AMPL -cd AMPL/pip -# LLNL only: -# If use CUDA: -# module load cuda/11.8 -pip install -r cpu_requirements.txt # install cpu_requirements.txt OR cuda_requirements.txt -pip install -r dev_requirements.txt # install pytest, plotting packages. - # LLNL only: required for ATOM model_tracker -# pip install -r clients_requirements.txt - -cd .. -./build.sh -pip install -e . +pip install -r clients_requirements.txt ``` + --- ## Create jupyter notebook kernel (optional) To run AMPL from Jupyter Notebook. To setup a new kernel, first activate your environment and then run the following command: @@ -204,22 +321,11 @@ For additional options related to building, running, and other Docker developmen --- -## Uninstall -To remove AMPL from a pip environment use: -```bash -pip uninstall atomsci-ampl -``` - To remove an entire virtual environment named "atomsci-env": ```bash rm -rf $ENVROOT/atomsci-env ``` -To remove cached packages and clear space: -```bash -pip cache purge -``` - --- ## AMPL Features
AMPL enables tasks for modeling and prediction from data ingestion to data analysis and can be broken down into the following stages: @@ -239,7 +345,6 @@ pip cache purge - Test set selection - Cross-validation - Uncertainty quantification -- Hyperparameter optimization ### 4. Supported models - scikit-learn random forest models @@ -250,7 +355,7 @@ pip cache purge ### 5. Visualization and analysis - Visualization and analysis tools
-Details of running specific features are within the [parameter (options) documentation](#Pipeline-parameters). More detailed documentation is in the [library documentation](#Library-documentation). +Details of running specific features are within the [parameter (options) documentation](atomsci/ddm/docs/PARAMETERS.md). More detailed documentation is in the [library documentation](https://ampl.readthedocs.io/en/latest/). --- ## Running AMPL diff --git a/assets/ATOM_cymatics_black_wordmark.jpg b/assets/ATOM_cymatics_black_wordmark.jpg new file mode 100755 index 00000000..f6cea5e8 Binary files /dev/null and b/assets/ATOM_cymatics_black_wordmark.jpg differ diff --git a/atomsci/ddm/__init__.py b/atomsci/ddm/__init__.py index e14d682c..1509b651 100644 --- a/atomsci/ddm/__init__.py +++ b/atomsci/ddm/__init__.py @@ -4,10 +4,8 @@ #except TypeError: # pass try: - # Python 3.8+ from importlib.metadata import version, PackageNotFoundError except ImportError: - # For very old Pythons, use backport if available try: from importlib_metadata import version, PackageNotFoundError except ImportError: diff --git a/atomsci/ddm/docs/source/advanced/advanced_installation.rst b/atomsci/ddm/docs/source/advanced/advanced_installation.rst index c802365a..aadab39c 100644 --- a/atomsci/ddm/docs/source/advanced/advanced_installation.rst +++ b/atomsci/ddm/docs/source/advanced/advanced_installation.rst @@ -9,15 +9,7 @@ Deployment * Red Hat Enterprise Linux 7 with SLURM * Ubuntu 16.04 - -Uninstallation --------------- -To remove AMPL from a pip environment use: -:: - deactivate - pip uninstall atomsci-ampl - To remove the atomsci pip environment entirely from a system use: :: diff --git a/atomsci/ddm/docs/source/conf.py b/atomsci/ddm/docs/source/conf.py index 7cafdd40..0045ed0b 100644 --- a/atomsci/ddm/docs/source/conf.py +++ b/atomsci/ddm/docs/source/conf.py @@ -23,12 +23,12 @@ project = 'ATOM Data-Driven Modeling Pipeline' author = 'ATOM DDM Team' - + #note: wait on this # import atomsci.ddm #version = atomsci.ddm.__version__ # The short X.Y version -version = '1.7.0' +version = '1.8.0' copyright = f'{datetime.datetime.now().year}, {author}' # The full version, including alpha/beta/rc tags @@ -195,5 +195,10 @@ # -- Extension configuration ------------------------------------------------- -autodoc_mock_imports = ["rdkit", "tensorflow.contrib", "atomsci", "yaml", "sklearn.preprocessing.Imputer"] - +autodoc_mock_imports = [ + "rdkit", + "tensorflow.contrib", + "atomsci", + "yaml", + "sklearn.preprocessing.Imputer" +] diff --git a/atomsci/ddm/docs/source/get_started/install.rst b/atomsci/ddm/docs/source/get_started/install.rst index 0ab87c93..f92c9e31 100644 --- a/atomsci/ddm/docs/source/get_started/install.rst +++ b/atomsci/ddm/docs/source/get_started/install.rst @@ -3,39 +3,61 @@ Installation ============ -Setup Repo, Pip Environment ---------------------------- +Python Environment +------------------ -Clone git repository:: +AMPL requires Python 3.10. - git clone https://github.com/ATOMScience-org/AMPL.git - -Please refer to this `install link `_, for details. - -Create pip environment:: +For LLNL users on LC:: - module load python/3.10.8 # use python 3.10.8 - python3 -m venv atomsci-env # create a new pip env - source atomsci-env/bin/activate # activate the environemt + module load python/3.10.8 - python3 -m pip install pip --upgrade - cd $AMPL_HOME/pip # cd to AMPL repo's pip directory +Create and activate a virtual environment:: - pip3 install --force-reinstall -r requirements.txt + make sync- # for example: make sync-cpu + source .venv-/bin/activate .. note:: Depending on system performance, creating the environment can take some time. -Build and Install AMPL +Install AMPL from PyPI ---------------------- -Go to the AMPL root directory and install the `AMPL `_ package:: - source atomsci-env/bin/activate # activate the environemt - cd .. +AMPL is published to PyPI, so most users can install it directly without cloning the repository or building it locally:: + + uv pip install atomsci-ampl + +This installs the released AMPL package into your active virtual environment. + +Install AMPL from a Local Clone +------------------------------- + +If you want to work from the source code, first clone the repository:: + + git clone https://github.com/ATOMScience-org/AMPL.git + cd AMPL + +Then choose one of the following workflows. + +Development Install +~~~~~~~~~~~~~~~~~~~ + +For local development, install AMPL from the source tree in editable mode:: + + ./install-dev.sh + +This is the recommended workflow for development. Changes to the local source code are picked up without reinstalling the package. + +Build and Install Locally +~~~~~~~~~~~~~~~~~~~~~~~~~ + +If you want to build the package locally and install the built artifact:: + ./build.sh - pip3 install -e . + ./install.sh -* The `install.sh` system command installs AMPL directly in the pip environment. If `install.sh` alone is used, then AMPL is installed in the `$HOME/.local` directory. +In this workflow: -* After this process, you will have an `atomsci-env` pip environment with all dependencies installed. The name of the AMPL package is `atomsci-ampl` and is installed in the `install.sh` script to the environment with pip. +* ``build.sh`` builds the package artifacts locally. +* ``install.sh`` installs the locally built package into the active environment. \ No newline at end of file diff --git a/atomsci/ddm/docs/source/get_started/introduction.rst b/atomsci/ddm/docs/source/get_started/introduction.rst index d9fc08a8..be3e06b4 100644 --- a/atomsci/ddm/docs/source/get_started/introduction.rst +++ b/atomsci/ddm/docs/source/get_started/introduction.rst @@ -3,10 +3,25 @@ Introduction ************ -The ATOM Modeling PipeLine `AMPL `_ is a Python 3 package that has been developed and run in a specific pip environment. +The ATOM Modeling PipeLine, `AMPL `_, is a Python 3 package. -There are two alternative paths for installing `AMPL `_: +There are two main ways to use `AMPL `_: -1. Cloning the git repo, setting up the pip environment and running the AMPL install command. Please refer to `Installation `_. +1. Install the AMPL Python package from PyPI, or clone the Git repository for local development. -2. `Install With Docker `_. + To install the released package from PyPI: + + .. code-block:: bash + + uv pip install atomsci-ampl + + To work from a local source checkout instead: + + .. code-block:: bash + + git clone https://github.com/ATOMScience-org/AMPL.git + cd AMPL + + Please refer to `Installation `_. + +2. `Install With Docker `_. \ No newline at end of file diff --git a/atomsci/ddm/docs/source/utils.rst b/atomsci/ddm/docs/source/utils.rst index 6ad9db91..d5d01353 100644 --- a/atomsci/ddm/docs/source/utils.rst +++ b/atomsci/ddm/docs/source/utils.rst @@ -36,6 +36,14 @@ utils.datastore\_functions module :undoc-members: :show-inheritance: +utils.generate\_transformers module +----------------------------------- + +.. automodule:: utils.generate_transformers + :members: + :undoc-members: + :show-inheritance: + utils.hyperparam\_search\_wrapper module ---------------------------------------- diff --git a/atomsci/ddm/pipeline/model_wrapper.py b/atomsci/ddm/pipeline/model_wrapper.py index eda1a84f..c4c45ecf 100644 --- a/atomsci/ddm/pipeline/model_wrapper.py +++ b/atomsci/ddm/pipeline/model_wrapper.py @@ -493,7 +493,7 @@ def reload_transformers(self): def load_feature_transformers_from_pkl(self, transformer_pkl_path): """Loads feature transformer from pkl path - This loads transformers_x from a pkl created using + This loads transformers_x from a pkl created using generate_transformers.build_and_save_feature_transformers_from_csvs. This also overwrites any parameters set when creating the transfomers saved at transformer_pkl_path. @@ -2622,7 +2622,6 @@ def train_with_early_stopping(self, pipeline): """ self.data = pipeline.data feature_names = self.data.featurization.get_feature_columns() - nfeatures = len(feature_names) self.feature_weights = dict(zip(feature_names, [[] for f in feature_names])) em = perf.EpochManager(self, @@ -2650,10 +2649,8 @@ def make_pred(dset): pipeline.metric_type, test_perf)) layer1_weights = self.model.model.layers[0].weight - feature_weights = np.zeros(nfeatures, dtype=float) - for node_weights in layer1_weights: - node_feat_weights = torch.abs(node_weights).detach().cpu().numpy() - feature_weights += node_feat_weights + feature_weights = layer1_weights.detach().abs().mean(dim=0).cpu().numpy() + for fnum, fname in enumerate(feature_names): self.feature_weights[fname].append(feature_weights[fnum]) diff --git a/atomsci/ddm/pipeline/parameter_parser.py b/atomsci/ddm/pipeline/parameter_parser.py index 1f54ad65..a4183ee7 100644 --- a/atomsci/ddm/pipeline/parameter_parser.py +++ b/atomsci/ddm/pipeline/parameter_parser.py @@ -7,6 +7,7 @@ import deepchem.models as dcm import deepchem.models.torch_models as dcmt +from deepchem.models import GraphConvModel import deepchem.feat as dcf import inspect @@ -34,8 +35,8 @@ model_wl = {'AttentiveFPModel':dcm.AttentiveFPModel, 'GCNModel':dcm.GCNModel, - 'MPNNModel':dcm.MPNNModel, - 'GraphConvModel':dcm.GraphConvModel, + 'MPNNModel':dcmt.MPNNModel, + 'GraphConvModel': GraphConvModel, 'PytorchMPNNModel':dcmt.MPNNModel}#, dcm.GCNModel, dcm.GATModel] # featurizer white list diff --git a/atomsci/ddm/test/unit/test_parameter_parser_invalid_pred.py b/atomsci/ddm/test/unit/test_parameter_parser_invalid_pred.py index 9ea672c5..6f2c621a 100644 --- a/atomsci/ddm/test/unit/test_parameter_parser_invalid_pred.py +++ b/atomsci/ddm/test/unit/test_parameter_parser_invalid_pred.py @@ -47,6 +47,13 @@ def __contains__(self, item): id_col='compound_id', smiles_col='smiles', response_cols=['y'], + robustscaler_with_centering='none', + robustscaler_with_scaling='none', + robustscaler_quartile_range='none', + robustscaler_unit_variance='none', + powertransformer_standardize='none', + powertransformer_method='none', + imputer_strategy='none', feature_transform_type='none', response_transform_type='none', weight_transform_type='none', diff --git a/build.sh b/build.sh index 97b990c0..3b55d23f 100755 --- a/build.sh +++ b/build.sh @@ -13,4 +13,4 @@ DIST_DIR=${TOPDIR}.dist mkdir -p $DIST_DIR mkdir -p $BUILD_DIR -python3 setup.py build -b $BUILD_DIR egg_info --egg-base $BUILD_DIR bdist_wheel --dist-dir $DIST_DIR || exit 1 +uv build --wheel --out-dir "$DIST_DIR" || exit 1 \ No newline at end of file diff --git a/install.sh b/install.sh index 22d13b29..b492cc4c 100755 --- a/install.sh +++ b/install.sh @@ -18,4 +18,4 @@ DIST_DIR=${TOPDIR}.dist mkdir -p $DIST_DIR -python3 -m pip install --pre --upgrade --no-index --find-links=$DIST_DIR --no-deps ${PACKAGE}_${APP} $INSTALL --force-reinstall -I -v || exit 1 +uv pip install --pre --upgrade --no-index --find-links="$DIST_DIR" --no-deps ${PACKAGE}_${APP} --reinstall -v || exit 1 \ No newline at end of file diff --git a/install_dev.sh b/install_dev.sh index 3a0b8c32..51ffcf53 100755 --- a/install_dev.sh +++ b/install_dev.sh @@ -3,5 +3,5 @@ DIR="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )" cd $DIR -pip install -e . --user +uv pip install -e . diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 00000000..fdf570bf --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,138 @@ +[project] +name = "atomsci-ampl" +dynamic = ["version"] +description = "ATOMSCI AMPL is an open-source Python package for molecular property prediction in drug discovery." +requires-python = ">=3.10,<3.11" +readme = "README.md" +license = "MIT" +license-files = ["LICENSE"] +dependencies = [ + "lightning==2.2.5", + "pydantic>=1.10,<2", + "numpy<2", + "scipy>=1.10", + "scikit-learn==1.2.2", + "optuna", + "xgboost", + "lightgbm", + "umap-learn", + "bokeh", + "matplotlib", + "matplotlib-venn", + "seaborn>=0.13.0", + "pyarrow", + "pyyaml>=6.0", + "bravado", + "imbalanced-learn", + "imblearn", + "maestrowf", + "deepchem==2.8", + "rdkit==2024.3.5", + "mordred", + "setuptools", +] + +[project.urls] +Homepage = "https://github.com/ATOMScience-org/AMPL" +Documentation = "https://ampl.readthedocs.io/en/latest/" +Repository = "https://github.com/ATOMScience-org/AMPL" +Source = "https://github.com/ATOMScience-org/AMPL" + +# local developer tools +[dependency-groups] +dev = [ + "ipykernel", + "jupyter", + "jupyterlab", + "pytest", + "pytest-cov", + "pytest-mock", + "pytest-xdist", + "matplotcheck", + "ruff", +] + +docker = [ + "networkx==2.8.8", +] + +[project.optional-dependencies] +# RTD-installable docs deps +docs = [ + "ipython", + "joblib", + "pandas", + "pygments", + "sphinx", + "sphinx_rtd_theme", +] + +# hardware/runtime variants +cpu = [ + "torch==2.1.2", + "torchdata==0.7.1", + "tensorflow-cpu~=2.14.0; platform_system == 'Linux'", + "tensorflow~=2.14.0; platform_system == 'Darwin'", + "dgl==2.1.0", + "dgllife==0.3.2", + "torch-geometric==2.7.0", +] + +cuda = [ + "torch==2.1.2", + "torchdata==0.7.1", + "tensorflow~=2.14.0", + "dgl==2.1.0", + "dgllife==0.3.2", + "torch-geometric==2.7.0", +] + +rocm = [ + "torch==2.1.2", + "torchdata==0.7.1", + "tensorflow~=2.14.0", + "dgl==2.1.0", + "dgllife==0.3.2", + "torch-geometric==2.7.0", +] + +mchip = [ + "torch==2.1.2", + "torchdata==0.7.1", + "tensorflow-macos~=2.14.0", + "tensorflow-metal~=1.1.0", + "dgl==2.1.0", + "dgllife==0.3.2", + "torch-geometric==2.7.0", +] + +[build-system] +requires = ["hatchling>=1.24.0"] +build-backend = "hatchling.build" + +[tool.hatch.version] +path = "VERSION" +pattern = "(?P\\d+\\.\\d+\\.\\d+.*)" + +[tool.hatch.build.targets.wheel] +packages = ["atomsci"] +exclude = [ + "atomsci/ddm/examples/archive/**", # old tutorials + "atomsci/ddm/test/test_datasets/**", # test datasets + "**/*.tar.gz", + "**/*.ipynb", + "**/*.rst", +] + +[tool.hatch.build.targets.sdist] +exclude = [ + "atomsci/ddm/examples/archive/**", # old tutorials + "atomsci/ddm/test/test_datasets/**", # test datasets + "**/*.tar.gz", + "**/*.ipynb", + "**/*.rst", +] + +[tool.pytest.ini_options] +testpaths = ["atomsci/ddm/test"] +addopts = "-ra" diff --git a/setup.py b/setup.py deleted file mode 100644 index efb6e9c9..00000000 --- a/setup.py +++ /dev/null @@ -1,29 +0,0 @@ -# -# setup.py -# - -from setuptools import setup, find_namespace_packages -import os -import glob - -PACKAGE = 'atomsci' - -here = os.path.abspath(os.path.dirname(__file__)) -parent_dir = os.path.abspath(os.path.join(here, os.pardir)) -script_files = glob.glob("scripts/*") - -setup( - name='{}-ampl'.format(PACKAGE), - # install_requires=['distribute'], - include_package_data=True, - version=open('VERSION').read().strip(), - description='{} AMPL Python Package'.format(PACKAGE), - zip_safe=False, - data_files=[], - packages=find_namespace_packages(include=['atomsci.*']), - scripts=script_files, - install_requires=[ - ], - entry_points={ - }, -) \ No newline at end of file diff --git a/sync_uv_env.sh b/sync_uv_env.sh new file mode 100755 index 00000000..7d4311bc --- /dev/null +++ b/sync_uv_env.sh @@ -0,0 +1,78 @@ +#!/usr/bin/env bash +# Purpose: +# syncs the environment, does not save a platform lockfile +# +# Use when: +# want to create/update a local env from existing lock/deps. build an env to run. +# +# Usage: +# ./sync_uv_env.sh + +usage() { + echo "Usage: $0 " +} + +platform="${1:-}" +[[ -n "$platform" ]] || { usage; exit 1; } + +case "$platform" in + cpu) + extra="cpu" + torch_index="https://download.pytorch.org/whl/cpu" + bootstrap_torch=true + ;; + cuda) + extra="cuda" + torch_index="https://download.pytorch.org/whl/cu121" + bootstrap_torch=true + ;; + rocm) + extra="rocm" + torch_index="https://download.pytorch.org/whl/rocm5.6" + bootstrap_torch=true + ;; + mchip) + extra="mchip" + torch_index="" + bootstrap_torch=false + ;; + *) + echo "Invalid platform: $platform" + usage + exit 1 + ;; +esac + +venv_dir=".venv-${platform}" +lockfile="uv.lock.${platform}" +temp_lock="uv.lock" + +[[ -f "$lockfile" ]] || { + echo "Missing lockfile: $lockfile" + echo "Run ./update_uv_lock.sh $platform first" + exit 1 +} + +cleanup() { + rm -f "$temp_lock" +} +trap cleanup EXIT + +cp "$lockfile" "$temp_lock" +rm -rf "$venv_dir" + +uv venv --python 3.10 "$venv_dir" + +if [[ "$bootstrap_torch" == true ]]; then + uv pip install --python "$venv_dir/bin/python" \ + --index-url "$torch_index" \ + torch==2.1.2 torchdata==0.7.1 +fi + +UV_PROJECT_ENVIRONMENT="$venv_dir" \ + uv sync --python "$venv_dir/bin/python" --group dev --extra "$extra" --locked + +uv pip install --python "$venv_dir/bin/python" -e . --no-deps + +echo "Refreshed $venv_dir from $lockfile" +echo "Activate with: source $venv_dir/bin/activate" \ No newline at end of file diff --git a/update_uv_lock.sh b/update_uv_lock.sh new file mode 100755 index 00000000..64ad9aa2 --- /dev/null +++ b/update_uv_lock.sh @@ -0,0 +1,75 @@ +#!/usr/bin/env bash +# +# Purpose: +# regenerates uv.lock. +# generates the righ lockfile for the specified platform +# +# Use when: +# dependencies changed, pyproject.toml changed, or lockfile mismatch happens. refresh the commited lockfile. +# +# Usage: +# ./update_uv_lock.sh + +set -euo pipefail + +platform="${1:-}" +venv_dir=".venv-${platform}" +temp_lock="uv.lock" + +usage() { + echo "Usage: $0 " +} + +case "$platform" in + cpu) + extra="cpu" + torch_index="https://download.pytorch.org/whl/cpu" + bootstrap_torch="yes" + ;; + cuda) + extra="cuda" + torch_index="https://download.pytorch.org/whl/cu121" + bootstrap_torch="yes" + ;; + rocm) + extra="rocm" + torch_index="https://download.pytorch.org/whl/rocm5.6" + bootstrap_torch="yes" + ;; + mchip) + extra="mchip" + torch_index="" + bootstrap_torch="no" + ;; + "") + usage + exit 1 + ;; + *) + echo "Invalid platform: $platform" + usage + exit 1 + ;; +esac + +lockfile="uv.lock.${platform}" + +cleanup() { + rm -f "$temp_lock" +} +trap cleanup EXIT + +rm -rf "$venv_dir" +uv venv --python 3.10 "$venv_dir" + +if [[ "$bootstrap_torch" == "yes" ]]; then + uv pip install --python "$venv_dir/bin/python" \ + --index-url "$torch_index" \ + torch==2.1.2 torchdata==0.7.1 +fi + 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