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Phasing out OpenMM-unit defaults throughout in favor of Pint-style units #13
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deprecationPlanned retirement of a module, class, or functionPlanned retirement of a module, class, or functionenhancementNew feature or requestNew feature or requestexternal dependencyRefactors based on relationship to an outside packageRefactors based on relationship to an outside packageplanned-featureChanges or additons which are planned by the developer(s)Changes or additons which are planned by the developer(s)
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deprecationPlanned retirement of a module, class, or functionPlanned retirement of a module, class, or functionenhancementNew feature or requestNew feature or requestexternal dependencyRefactors based on relationship to an outside packageRefactors based on relationship to an outside packageplanned-featureChanges or additons which are planned by the developer(s)Changes or additons which are planned by the developer(s)
Currently, the maths.lattices.bravais.LatticeParameters class, while correctly implemented mathematically and supporting radians or degrees, does not provide support for OpenMM Quanity values for lattice parameters. Additionally, many legacy components of polymerist could be unified by reimplementation via LatticeParameters, rather than bespoke array methods as currently implemented. Namely:
More broadly, the use of OpenMM-style units as defaults throughout this project may in the future be replaced by OpenFF-style units for greater cross-compatibility. This would effect a number of changes including: