build: lower openmm floor to 8.3 - #28
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openmm is not imported by HIPPO. It is carried because molparse's protonate.py imports openmm.app and pdbfixer lazily inside a function without declaring either dependency. The >=8.4 floor was incidental -- openmm was originally unpinned, and the constraint arrived in 86d0ff3 ("feat: new dependency management toolchain") as part of a bulk pin-to-current sweep, not because any API required it. pdbfixer itself only needs openmm>=8.2, and the APIs molparse uses (PME, ForceField, Modeller, PDBFile, Simulation, PDBFixer) long predate that. The floor mattered to users installing into conda/miniforge environments that already provide openmm 8.3.x: pip could not satisfy >=8.4 from the existing install and pulled a PyPI build over the top of theirs. It also excluded older Linux distributions, since 8.4+ wheels are manylinux_2_34 (glibc >= 2.34) where 8.3 is manylinux_2_27/2_28. Resolution is unaffected -- openmm still locks to 8.5.1, and the lockfile diff is the specifier line alone. Verified that a resolution constrained to openmm==8.3.1 now succeeds, and that an unconstrained install still takes 8.5.2. Not pinned exactly: only 8.5.x ships linux aarch64 wheels, which [tool.uv] required-environments demands. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
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openmmis not imported by HIPPO. It is carried becausemolparse/protonate.pyimportsopenmm.appandpdbfixerlazily inside a function without declaring either.The
>=8.4floor was incidental: openmm was originally unpinned, and the constraint arrived in86d0ff3("feat: new dependency management toolchain") as part of a bulk pin-to-current sweep. Nothing requires it —pdbfixerneeds onlyopenmm>=8.2, and the APIs molparse uses (PME,ForceField,Modeller,PDBFile,Simulation,PDBFixer) long predate that.Impact. Users installing into conda/miniforge environments that already provide openmm 8.3.x could not satisfy
>=8.4from their existing install, so pip pulled a PyPI build over the top — often clobbering a CUDA-enabled conda build. The floor also excluded older Linux distributions: 8.4+ wheels aremanylinux_2_34(glibc >= 2.34) where 8.3 ismanylinux_2_27/2_28.Verification
openmm==8.3.1now succeeds (189 packages).make lintclean;test_compound.py+test_pose.py= 3 passed, 1 skipped.Not pinned exactly: only 8.5.x ships linux aarch64 wheels, which
[tool.uv] required-environmentsdemands.Also bumps
versionto 2.0.4 to match the release tag.