DFTpy Manual, Tutorials, and More

See DFTpy's website for details.

See also DFTpy's forum for commonly-asked questions.

For Developers

Manage this project with uv

uv is an extremely fast Python package and project manager, written in Rust.

Highlights

• 🚀 A single tool to replace pip, pip-tools, pipx, poetry, pyenv, twine, virtualenv, and more.
• ⚡️ 10-100x faster than pip.
• 🗂️ Provides comprehensive project management, with a universal lockfile.
• ❇️ Runs scripts, with support for inline dependency metadata.
• 🐍 Installs and manages Python versions.
• 🛠️ Runs and installs tools published as Python packages.
• 🔩 Includes a pip-compatible interface for a performance boost with a familiar CLI.
• 🏢 Supports Cargo-style workspaces for scalable projects.
• 💾 Disk-space efficient, with a global cache for dependency deduplication.
• ⏬ Installable without Rust or Python via curl or pip.
• 🖥️ Supports macOS, Linux, and Windows.

uv is backed by Astral, the creators of Ruff, an extremely fast Python linter and code formatter, written in Rust.

Quickstart Guide for Busy Developers

This short video UV for Python… (Almost) All Batteries Included covers various uv use cases to meet all your needs.

Other Learning Materials

• Official uv Documentation.

• Python Developer Tooling Handbook This document primarily uses uv.

Set Up Develop Environment with uv

Managing this project with uv is straightforward:

1. Install uv: Follow the installation guide.
2. Navigate to the DFTpy project root directory.
3. Run the following commands:

   uv venv --python 3.11
   source .venv/bin/activate
   uv sync --all-extras --all-groups

   Notes on Python Version Compatibility
   • For Python 3.9–3.11, all optional dependencies can be installed, so --all-extras will work.
   • For Python 3.12+, some optional dependencies (listed under [project.optional-dependencies]) are currently unavailable. In this case, omit the --all-extras flag.

Package Project with uv

Before running the commands below, remember to activate your virtual environment with source .venv/bin/activate.

• uv build: build a source distribution and a binary distribution.
• uv build --sdist: build a source distribution.
• uv build --wheel: build a binary distribution.

How to Add and Run Tests

We have a tests module where developers can place their test files. It is in the top-level of this project. We have already included some example test cases in it.

The tests module consists of two submodules:

• unit - For unit tests.
• integration - For integration tests.

There are no specific layout requirements for integration tests. However, for unit tests, we follow a structured convention: if there is a source file in src/dftpy/xxx.py, its corresponding test cases should be in tests/unit/test_xxx.py.

We use pytest as our test framework. Its configuration is defined in the [tool.pytest.ini_options] section of pyproject.toml. pytest follows specific rules for identifying tests in a project (details can be found in its documentation). One such rule is that any function whose name starts or ends with test will be automatically recognized as a test by pytest.