docs: update README and contribution guidelines

Author: sid-betalol

CONTRIBUTING.md

@@ -0,0 +1,118 @@
+# Contributing
+
+Thanks for helping improve `step-up`.
+
+## Development Setup
+
+Clone the repository and install dependencies:
+
+```bash
+git clone https://github.com/LeMaterial/step-up.git
+cd step-up
+uv sync --dev
+```
+
+Install the pre-commit hook:
+
+```bash
+uv run pre-commit install
+```
+
+Run the full local check suite:
+
+```bash
+uv run pre-commit run --all-files
+```
+
+## Common Commands
+
+Format code:
+
+```bash
+uv run ruff format
+```
+
+Lint code:
+
+```bash
+uv run ruff check
+```
+
+Fix lint issues where possible:
+
+```bash
+uv run ruff check --fix
+```
+
+Run tests:
+
+```bash
+uv run pytest
+```
+
+Run tests with coverage:
+
+```bash
+uv run pytest --cov=step_up
+```
+
+## Signed Commits
+
+Commits must be signed before they can be merged into protected branches.
+
+To create a GPG key:
+
+```bash
+gpg --full-generate-key
+```
+
+List your secret keys and copy the key ID:
+
+```bash
+gpg --list-secret-keys --keyid-format=long
+```
+
+Configure Git to sign commits globally with that key:
+
+```bash
+git config --global user.signingkey <KEY_ID>
+git config --global commit.gpgsign true
+```
+
+Export the public key and add it to GitHub under
+`Settings -> SSH and GPG keys -> New GPG key`:
+
+```bash
+gpg --armor --export <KEY_ID>
+```
+
+After global signing is enabled, normal commits are signed automatically:
+
+```bash
+git commit -m "Your commit message"
+```
+
+To sign one commit explicitly:
+
+```bash
+git commit -S -m "Your commit message"
+```
+
+Verify the latest commit signature:
+
+```bash
+git log --show-signature -1
+```
+
+## Before Opening A Pull Request
+
+Run:
+
+```bash
+uv run pre-commit run --all-files
+```
+
+If Ruff modifies files, stage the changes and run the command again.
+
+Make sure commits are signed. The `main` branch is expected to require signed
+commits and passing status checks before changes can be merged.

README.md

@@ -1,2 +1,41 @@
 # step-up
-A benchmark for 2D to 3D conformer generation models
+
+A benchmark for 2D to 3D conformer generation models.
+
+## Getting Started
+
+This project uses [`uv`](https://docs.astral.sh/uv/) for Python, dependency, and
+environment management.
+
+```bash
+git clone https://github.com/LeMaterial/step-up.git
+cd step-up
+uv sync --dev
+```
+
+Run the test suite:
+
+```bash
+uv run pytest
+```
+
+Run formatting and lint checks:
+
+```bash
+uv run ruff format --check
+uv run ruff check
+```
+
+## Usage
+
+The benchmark is in early development. As functionality is added, reusable code
+will live under the `step_up` Python package and can be run through `uv`:
+
+```bash
+uv run python
+```
+
+## Contributing
+
+See [CONTRIBUTING.md](CONTRIBUTING.md) for development setup, pre-commit hooks,
+and contribution checks.