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Build mdtraj's riscv64 wheels from the 1.11.1.post2 tag with cibuildwheel, mirroring upstream's build.yaml (cp312-cp314 glibc, no musllinux, no free-threaded build) and running upstream's CI test suite from main.yaml against the installed wheel. Ship the licences of the third-party code compiled into the extensions (VMD molfile plugins, D. E. Shaw Research dtrplugin, xdrfile, Munkres, OpenMM vectorize headers), and collect the GCC sources since auditwheel vendors the image's libgomp.
luhenry
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…ster test_binary_selection_operator fails on every arch with pyparsing 3.3.3, whose shunting-yard infix_notation matches mdtraj's alphabetically sorted '>' before '>=' without backtracking; 3.3.2 passes on x86_64 too. test_compare_rdf_t_master's reference histogram is bit-exact to the x86 SSE distance kernel. riscv64 uses the scalar kernel with FMA contraction, which moves a few distances across bin edges; an x86_64 build with -D__NO_INTRINSICS -mfma -ffp-contract=fast reproduces the same 18 elements.
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mdtraj1.11.1.post2Compiles Cython/C/C++ extensions for trajectory I/O (xtc, trr, dcd, dtr), RMSD and geometry kernels, with OpenMP. Upstream publishes no riscv64 wheel.
Mirrors upstream's
build.yaml.Differs from upstream
main.yamlCI test suite against the wheel - upstream's wheel job only smoke-tests.Matrix: cp312/cp313/cp314 - upstream skips free-threaded builds.
Testing
openmmdropped from upstream's conda test env (no riscv64 build); its tests skip.tests/andpyproject.tomlstaged so the wheel is tested, not the checkout.pyparsing<3.3.3pinned in the test env: 3.3.3's rewritteninfix_notationmatches>before>=, sotest_binary_selection_operatorfails on every arch (reproduced on x86_64 with upstream's PyPI wheel).test_compare_rdf_t_masterdeselected: its reference histogram matches the x86 SSE distance kernel bit for bit. riscv64's generic kernel with FMA contraction moves a few distances into the adjacent bin (18/20000 elements); an x86_64 build with-D__NO_INTRINSICS -mfmagives the same 18.License: Wheel compiles in VMD molfile plugins (UIUC), D. E. Shaw Research dtrplugin (BSD-3-Clause), xdrfile (BSD-2-Clause), Munkres (BSD) and OpenMM headers (MIT), and vendors libgomp (GPL-3.0 with runtime exception); upstream ships no licence text for the former, so the build adds it.
Patches
0001-Ship-the-licences-of-the-third-party-code-compiled-in.patch- To upstream. Without it the bundled components' notices are missing from every wheel. Not riscv64-specific.