[AtharvaTilewale]

Problem

Any symmetry run from a non-editable install (pip install ., the wheel, the sdist, or the Dockerfile's pip install /app/RFdiffusion) dies in SymGen.__init__:

FileNotFoundError: [Errno 2] No such file or directory:
'.../site-packages/rfdiffusion/inference/sym_rots.npz'

The reporter's workaround was to cp the file into site-packages from the Dockerfile.

Root cause

setup.py uses find_packages() and declares no package data. find_packages() only collects Python modules, so rfdiffusion/inference/sym_rots.npz — the only non-.py file in the package — is left out of every built distribution. symmetry.py loads it from the installed package directory (pathlib.Path(__file__).parent), so tetrahedral, octahedral and icosahedral symmetry all fail. The README's pip install -e . route hides this, because an editable install points back at the source tree.

What this changes

One line in setup.py:

package_data={'rfdiffusion.inference': ['sym_rots.npz']},

No version bump, no new dependency, no change to any module.

Validation

The project's only test harness (tests/test_diffusion.py) needs the downloaded checkpoints and the CUDA dgl/torch wheels, neither of which is reachable from this machine, so it was not run; this change touches packaging metadata only. Instead, the distributions were built and installed:

python -m pip wheel . --no-deps --no-build-isolation -w val/<label>
python -m build --sdist --no-isolation -o val/<label> .
python -m venv val/<label>/venv && val/<label>/venv/bin/pip install --no-deps <wheel>

Before the change (at 86507b6) the wheel holds only the four modules:

    rfdiffusion/inference/__init__.py
    rfdiffusion/inference/model_runners.py
    rfdiffusion/inference/symmetry.py
    rfdiffusion/inference/utils.py
WHEEL: sym_rots.npz MISSING
SDIST: sym_rots.npz MISSING
    FileNotFoundError: [Errno 2] No such file or directory: '.../site-packages/rfdiffusion/inference/sym_rots.npz'
INSTALL: LOAD FAILED

After the change:

    rfdiffusion/inference/__init__.py
    rfdiffusion/inference/model_runners.py
    rfdiffusion/inference/sym_rots.npz
    rfdiffusion/inference/symmetry.py
    rfdiffusion/inference/utils.py
WHEEL: sym_rots.npz PRESENT
SDIST: sym_rots.npz PRESENT
    np.load OK, keys = ['icosahedral', 'octahedral', 'tetrahedral']
INSTALL: LOAD OK

Driving the real class from the installed (non-editable) package reproduces the issue's frame and then clears it:

# wheel built before the change
>>> symmetry.SymGen('tetrahedral', recenter=True, radius=10.0)
FileNotFoundError: ... sym_rots.npz
# wheel built after the change
>>> symmetry.SymGen('tetrahedral', recenter=True, radius=10.0)
SymGen(tetrahedral): order = 12, first rot shape (3, 3)

pip install -e . --no-deps was re-checked afterwards and still resolves SymGen('tetrahedral') (order = 12) from the source tree, so the documented install route is unchanged.

Fixes #305

Disclosure: this change was prepared with AI assistance and validated locally as described above.