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Development

Environment

FourierD3 requires Python 3.11 or later, Rust, a C/C++ toolchain, and an NVIDIA driver. CUDA 12 and CUDA 13 dependency groups are provided.

uv venv
source .venv/bin/activate
uv pip install '.[test,cuda13]'
maturin develop --release

Use cuda12 instead of cuda13 when that is the installed CUDA family. The native libraries are resolved at run time, so LD_LIBRARY_PATH must include their wheel or system-library directory when the loader cannot find them by soname.

Validation

Run the source checks before committing:

cargo fmt --all --check
cargo clippy --workspace --all-targets --all-features -- -D warnings
cargo test --workspace
uvx ruff check .
uvx ruff format --check .
pytest -q

The Rust suite covers the CUDA DSL, LLVM lowering, plan codec, autotune structure, NVRTC/nvJitLink integration, and runtime graph logic. The Python GPU test covers energy together with position and strain derivatives. Long or memory-heavy commands should run in a bounded memcap scope.

Native invariants

  • The workspace contains fourierd3_engine and fourierd3_macros, and no additional runtime crates.
  • Unsupported compiler input fails explicitly.
  • dead_code and unreachable_pub are denied workspace-wide.
  • Every execution-plan dependency points to an earlier node.
  • Choice candidates implement the same bound-buffer effect.
  • GPU architecture is detected at run time and included in compiled-artifact cache keys.

Source release

Build and inspect the source distribution independently of the working tree:

maturin sdist --out /tmp/fourierd3-sdist
tar -tzf /tmp/fourierd3-sdist/fourierd3-*.tar.gz

The archive must contain the Rust sources, Python package, tests, LICENSE, NOTICE, and policy documents. It must not contain .git, target, .venv, cache directories, internal parent-project sources, or generated local artifacts. Rebuilding a wheel from the extracted archive verifies that the release is self-contained.