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OpenBioSim / somd2 Public

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Switch to pixi and rattler-build#123

Merged

lohedges merged 24 commits intodevelOpenBioSim/somd2:develfrom

feature_rattlerOpenBioSim/somd2:feature_rattlerCopy head branch name to clipboard

Feb 12, 2026

Conversation Commits24 (24)Checks Files changed

Merged

Switch to pixi and rattler-build#123
lohedges merged 24 commits intodevelfrom
feature_rattler

Commits

Commits on Feb 6, 2026

Switch to pixi and rattler build.
lohedges
committed
Add auto-generated version file to gitignore.
lohedges
committed
Save the perturbed system to the output directory.
lohedges
committed
Only convert if a filename has been set.
lohedges
committed

Commits on Feb 9, 2026

Fix install path.
lohedges
committed
Remove numpy pin.
lohedges
committed
Fix shell quoting.
lohedges
committed
Use relative paths to avoid path mangling.
lohedges
committed

Commits on Feb 11, 2026

Add linting tools to dev environment.
lohedges
committed
Add pre-commit.
lohedges
committed
Autoformat and lint with ruff.
lohedges
committed
Remove redundant sections of recipe.
lohedges
committed
Update gitignore.
lohedges
committed
Add rattler-build to development environment.
lohedges
committed
Use pixi install of rattler-build.
lohedges
committed

Commits on Feb 12, 2026

Remove redundant setup.py file.
lohedges
committed
Add YAML serialisation for custom lambda schedules and restraints.
lohedges
committed
Fix handling of different perturbed_system formats.
lohedges
committed
nvidia-ml-py is noarch.
lohedges
committed
Fix recipe.
lohedges
committed
Skip tests on macOS.
lohedges
committed
Add MANIFEST for tests files and refactor recipe.
lohedges
committed
Remove import tests since they don't work with conditionals.
lohedges
committed
Fix recipe conditional formatting.
lohedges
committed

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