diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml deleted file mode 100644 index 0188ec54..00000000 --- a/.github/workflows/ci.yaml +++ /dev/null @@ -1,67 +0,0 @@ -name: CI pipeline - -on: - workflow_dispatch: - pull_request: - merge_group: - - push: - branches: - - main - tags: - - v* - -permissions: - contents: read - -jobs: - lint: - name: lint - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v4 - - # In order to install the private repo: proteingym-base, PAT is needed for now. - - name: Configure git credentials with PAT - run: git config --global url."https://x-access-token:${{ secrets.PERSONAL_ACCESS_TOKEN }}@github.com/".insteadOf "https://github.com/" - - - name: Install uv - uses: astral-sh/setup-uv@v5 - - - name: Set up Python - uses: actions/setup-python@v5 - with: - python-version-file: ".python-version" - - - name: Install the project - run: uv sync --all-extras --dev - - - name: Ruff check - run: uv run ruff check src tests - - test: - name: test - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v4 - - - name: Install uv - uses: astral-sh/setup-uv@v5 - - - name: Set up Python - uses: actions/setup-python@v5 - with: - python-version-file: ".python-version" - - - name: Install the project - run: uv sync --all-extras --dev - - - name: Run tests - run: uv run pytest tests - - - name: Upload coverage reports to Codecov - uses: codecov/codecov-action@v5 - with: - token: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/cml.yaml b/.github/workflows/cml.yaml index dcbf3bef..c86ca612 100644 --- a/.github/workflows/cml.yaml +++ b/.github/workflows/cml.yaml @@ -15,31 +15,33 @@ jobs: - uses: iterative/setup-cml@v2 - - uses: astral-sh/setup-uv@v1 - - uses: actions/setup-python@v4 with: - python-version-file: ".python-version" + python-version: '3.12' + + - name: Install requirements + run: | + pip install -r requirements.txt - name: Generate datasets and models run: | # Supervised game: Generate datasets and models - uv run proteingym-base list-datasets datasets | jq 'map(select(.name == "charge_ladder" or .name == "NEIME_2019")) | map({name: .name, input_filename: .input_filename}) | . = {"datasets": .}' > benchmark/supervised/local/datasets.json - uv run proteingym-base list-models models | jq 'map(select(.name == "pls")) | map({name: .name, input_filename: .input_filename}) | . = {"models": .}' > benchmark/supervised/local/models.json + proteingym-base list-datasets datasets | jq 'map(select(.name == "charge_ladder" or .name == "NEIME_2019")) | map({name: .name, input_filename: .input_filename}) | . = {"datasets": .}' > benchmark/supervised/local/datasets.json + proteingym-base list-models models | jq 'map(select(.name == "pls")) | map({name: .name, input_filename: .input_filename}) | . = {"models": .}' > benchmark/supervised/local/models.json # Zero-shot game: Generate datasets and models - uv run proteingym-base list-datasets datasets | jq 'map(select(.name == "ranganathan")) | map({name: .name, input_filename: .input_filename}) | . = {"datasets": .}' > benchmark/zero_shot/local/datasets.json - uv run proteingym-base list-models models | jq 'map(select(.name == "esm")) | map({name: .name, input_filename: .input_filename}) | . = {"models": .}' > benchmark/zero_shot/local/models.json + proteingym-base list-datasets datasets | jq 'map(select(.name == "ranganathan")) | map({name: .name, input_filename: .input_filename}) | . = {"datasets": .}' > benchmark/zero_shot/local/datasets.json + proteingym-base list-models models | jq 'map(select(.name == "esm")) | map({name: .name, input_filename: .input_filename}) | . = {"models": .}' > benchmark/zero_shot/local/models.json - name: Run model validation env: repo_token: ${{ secrets.PERSONAL_ACCESS_TOKEN }} run: | # Supervised game: Run DVC repro - uv run dvc repro benchmark/supervised/local/dvc.yaml + dvc repro benchmark/supervised/local/dvc.yaml # Zero-shot game: Run DVC repro - uv run dvc repro benchmark/zero_shot/local/dvc.yaml + dvc repro benchmark/zero_shot/local/dvc.yaml # Create report with metrics # Pick one supervised model diff --git a/.gitignore b/.gitignore index 57198b74..8cb01f5c 100644 --- a/.gitignore +++ b/.gitignore @@ -4,14 +4,8 @@ metric logs # Python-generated files -__pycache__/ -.pytest_cache/ -*.py[oc] -build/ dist/ -wheels/ -*.egg-info -.ruff_cache/ +__pycache__/ # Virtual environments .venv @@ -19,8 +13,5 @@ wheels/ # MasOS .DS_Store -# Git -git-auth.txt - # Environment variables .env diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 710a05e9..3be28a01 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -11,29 +11,3 @@ repos: rev: v5.0.0 hooks: - id: check-merge-conflict - -- repo: https://github.com/abravalheri/validate-pyproject - rev: v0.24.1 - hooks: - - id: validate-pyproject - -- repo: https://github.com/pycqa/isort - rev: 5.13.2 - hooks: - - id: isort - args: [--profile=black] - -- repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.11.7 - hooks: - - id: ruff-format - - id: ruff - args: [--fix, --exit-non-zero-on-fix] - types_or: [python, pyi] - require_serial: true - -- repo: https://github.com/astral-sh/uv-pre-commit - rev: 0.6.1 - hooks: - - id: uv-lock - - id: uv-sync diff --git a/.python-version b/.python-version deleted file mode 100644 index e4fba218..00000000 --- a/.python-version +++ /dev/null @@ -1 +0,0 @@ -3.12 diff --git a/README.md b/README.md index e50857d7..4b0d1e72 100644 --- a/README.md +++ b/README.md @@ -1,13 +1,5 @@ # ProteinGym2 Benchmark -## Getting started - -Before you start, you need to create a `git-auth.txt` file in two folders respectively - [supervised](supervised) and [zero_shot](zero_shot): - -``` -https://username:token@github.com -``` - ## Models The models are included in the [models](models/) folder, where each model occupies a subfolder as its repo. @@ -18,14 +10,6 @@ A model repo contains its README.md as a model card, which comes in two parts: For more information, you can reference Hugging Face's [model cards](https://huggingface.co/docs/hub/en/model-cards). -### Model validation - -You can validate if your model will work with Protein Gym benchmark: - -```shell -$ uv run proteingym-benchmark validate -``` - ## Datasets The datasets are included in the [dataset](datasets/) folder, where each dataset goes into a subfolder. @@ -61,14 +45,14 @@ for dataset in datasets: You can benchmark a group of supervised models: ```shell -uv run dvc repro benchmark/supervised/local/dvc.yaml +dvc repro benchmark/supervised/local/dvc.yaml ``` #### Zero-shot You can benchmark a group of zero-shot models: ```shell -uv run dvc repro benchmark/zero_shot/local/dvc.yaml +dvc repro benchmark/zero_shot/local/dvc.yaml ``` ### AWS environment @@ -100,23 +84,12 @@ The difference of the AWS environment is that: You can benchmark a group of supervised models: ```shell -AWS_ACCOUNT_ID=xxx AWS_PROFILE=yyy uv run dvc repro benchmark/supervised/aws/dvc.yaml +AWS_ACCOUNT_ID=xxx AWS_PROFILE=yyy dvc repro benchmark/supervised/aws/dvc.yaml ``` #### Zero-shot You can benchmark a group of zero-shot models: ```shell -AWS_ACCOUNT_ID=xxx AWS_PROFILE=yyy uv run dvc repro benchmark/zero_shot/aws/dvc.yaml -``` - -## Generate dummy data - -You can generate dummy data by the following command: -```shell -uv run proteingym-benchmark dataset generate-dummy-data supervised/data/dummy/charge_ladder.csv --n-rows 5 --sequence-length 100 +AWS_ACCOUNT_ID=xxx AWS_PROFILE=yyy dvc repro benchmark/zero_shot/aws/dvc.yaml ``` - - - - diff --git a/models/esm/README.md b/models/esm/README.md index 8d110320..fe04f742 100644 --- a/models/esm/README.md +++ b/models/esm/README.md @@ -1,8 +1,10 @@ --- # Model identifier used for referencing this model in the benchmark system -name: "esm" +name: esm -hyper_params: +tags: ["zero-shot"] + +hyper_parameters: # HuggingFace model checkpoint identifier for the specific ESM-2 variant location: "esm2_t30_150M_UR50D" # Scoring method: calculates marginal probabilities for wild-type amino acids diff --git a/models/pls/README.md b/models/pls/README.md index 29c427f9..e08840b0 100644 --- a/models/pls/README.md +++ b/models/pls/README.md @@ -1,8 +1,10 @@ --- # Model identifier used for referencing this model in the benchmark system -name: "pls" +name: pls -hyper_params: +tags: ["supervised"] + +hyper_parameters: # Number of PLS components to extract (dimensionality of the reduced space) n_components: 2 # Standard 20 amino acid single-letter codes diff --git a/pyproject.toml b/pyproject.toml deleted file mode 100644 index 78ace764..00000000 --- a/pyproject.toml +++ /dev/null @@ -1,52 +0,0 @@ -[project] -name = "proteingym-benchmark" -description = "Add your description here" -readme = "README.md" -authors = [ - { name = "Shu Zhao", email = "shu.zhao@xebia.com" }, - { name = "Cor Zuurmond", email = "Cor.Zuurmond@xebia.com" }, - { name = "Prashant Srivastava", email = "Prashant.Srivastava@xebia.com" }, - { name = "Henning Redestig", email = "Henning.Redestig@iff.com" }, - { name = "Karel van der Weg", email = "karel.weg@iff.com" }, -] -dynamic = ["version"] # Dynamically set hatch version using git tags -requires-python = ">=3.12" -dependencies = [ - "typer>=0.15.2", - "proteingym-base", - "pycm>=4.3", - "scipy>=1.15.3", - "dvc>=3.59.2", - "boto3>=1.38.27", - "pandas>=2.2.0", # TODO: Replace with Polars when custom metric is implemented -] - -[project.scripts] -proteingym-benchmark = "proteingym.benchmark.__main__:app" - -[build-system] -requires = ["hatchling"] -build-backend = "hatchling.build" - -[tool.hatch.version] -path = "src/proteingym/benchmark/__about__.py" - -[tool.hatch.build.targets.wheel] -packages = ["src/proteingym"] - -[tool.uv.sources] -# TODO: After proteingym-base is public repositories, below reference can be updated -proteingym-base = { path = "dist/proteingym_base-0.1.0b1-py3-none-any.whl" } - -[tool.ruff] -line-length = 88 - -[dependency-groups] -dev = [ - "hatch>=1.14.1", - "isort>=6.0.1", - "pre-commit>=4.2.0", - "pytest>=8.4.1", - "pytest-cov>=6.2.1", - "ruff>=0.12.9", -] diff --git a/requirements.txt b/requirements.txt index e462a488..23db5544 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,3 +1,6 @@ polars[pyarrow]>=1.30.0,<2.0.0 pycm==4.4 -boto3>=1.38.27 \ No newline at end of file +boto3>=1.38.27 +dvc>=3.59.2 +pre-commit>=4.2.0 +dist/proteingym_base-0.1.0b1-py3-none-any.whl \ No newline at end of file diff --git a/src/proteingym/benchmark/__about__.py b/src/proteingym/benchmark/__about__.py deleted file mode 100644 index 01b06a21..00000000 --- a/src/proteingym/benchmark/__about__.py +++ /dev/null @@ -1,9 +0,0 @@ -"""Metadata file to store version used by hatch. - -> BE CAREFUL WITH MANUALLY CHANGING THIS FILE! - -References: - https://hatch.pypa.io/latest/version/ -""" - -__version__ = "0.1.0b1" diff --git a/src/proteingym/benchmark/__init__.py b/src/proteingym/benchmark/__init__.py deleted file mode 100644 index e69de29b..00000000 diff --git a/src/proteingym/benchmark/__main__.py b/src/proteingym/benchmark/__main__.py deleted file mode 100644 index d785dac8..00000000 --- a/src/proteingym/benchmark/__main__.py +++ /dev/null @@ -1,67 +0,0 @@ -import logging -from typing import Annotated - -import typer - -from .__about__ import __version__ - -app = typer.Typer( - name="proteingym-benchmark", - help="CLI for handling ProteinGym benchmark", - add_completion=False, -) - - -def setup_logger(*, level: int = logging.CRITICAL) -> None: - """Set up the logger for the application. - - Args: - log_level (int): The logging level to set. Defaults to `logging.CRITICAL`. - """ - logger = logging.getLogger("proteingym.benchmark") - logger.setLevel(level) - - stream_handler = logging.StreamHandler() - stream_handler.setLevel(level) - - formatter = logging.Formatter( - "%(asctime)s - %(name)s - %(levelname)s - %(message)s" - ) - stream_handler.setFormatter(formatter) - logger.addHandler(stream_handler) - - -@app.callback(invoke_without_command=True) -def main( - ctx: typer.Context, - verbose: Annotated[int, typer.Option("--verbose", "-v", count=True)] = 3, - version: Annotated[ - bool, typer.Option("--version", help="Show version and exit") - ] = False, -) -> None: - """Main entry point for the CLI. - - Args: - ctx (typer.Context): The context for the CLI. - verbose (int): The verbosity level. Use `-v` or `--verbose` to increase - verbosity. Each `-v` increases the verbosity level: - 0: CRITICAL, 1: ERROR, 2: WARNING, 3: INFO, 4: DEBUG. - Defaults to 3 (INFO). - version (bool): If `True`, show the package version. Defaults to `False`. - - Raises: - typer.Exit: If version is `True`, exits after showing the version. - """ - setup_logger(level=logging.CRITICAL - verbose * 10) - - if version: - typer.echo(f"v{__version__}") - raise typer.Exit() - - if not ctx.invoked_subcommand: - typer.echo("Welcome to the ProteinGym benchmark CLI!") - typer.echo("Use --help to see available commands.") - - -if __name__ == "__main__": - app() diff --git a/tests/test_main.py b/tests/test_main.py deleted file mode 100644 index 76e2ba06..00000000 --- a/tests/test_main.py +++ /dev/null @@ -1,34 +0,0 @@ -from typer.testing import CliRunner - -from proteingym.benchmark.__about__ import __version__ -from proteingym.benchmark.__main__ import app - - -def test_cli_callback() -> None: - """CLI runs the callback function when invoked.""" - - runner = CliRunner() - result = runner.invoke(app) - assert result.exit_code == 0 - assert "Welcome to the ProteinGym benchmark CLI!" in result.stdout - - -def test_cli_version() -> None: - 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