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Allow selecting the Platform to use #324

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merged 3 commits into from
Jan 31, 2025
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This adds an optional platform argument to the constructor. Fixes #323.

There's a limitation which will require a change to OpenMM to fix. Modeller.addMembrane() creates a Context internally but doesn't provide a way to choose a platform. So you if add a membrane in PDBFixer, the platform for that part of the calculation will still be chosen automatically.

@peastman peastman merged commit 4b53959 into openmm:master Jan 31, 2025
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@peastman peastman deleted the platform branch January 31, 2025 17:11
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pdbfixer references openmm.app and causes jax error
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