Jacob Wilkins
Jacob Wilkins
**Is your feature request related to a problem? Please describe.** Unit handling is currently handled by custom (somewhat restricted) unit lists. By migrating to [`pint`](https://pint.readthedocs.io/en/stable/) we would gain acces to...
**Is your feature request related to a problem? Please describe.** Current MDANSE ships with its own custom JSON tables of atomic properties (c.f. `MDANSE/Src/MDANSE/Chemistry/atoms.json`), [`periodictable`](https://periodictable.readthedocs.io/en/latest/) is a library which packages...
**Description of the error** During the development of #687, it was found that the test precision had to be reduced (to ~1e-6 vs. ~1e-10) on several tests (`Analysis/test_scattering:test_{ccf,dcsf,ntdsf}`) due to...
**Is your feature request related to a problem? Please describe.** Q-Vectors are currently somewhat limited in scope apparently to $\|Q\|$ calculations using a class hierarchy. These generators will need to...
**Is your feature request related to a problem? Please describe.** Currently, several abstract classes do not use `@abstractmethod` to highlight these abstractions and thus cannot verify whether child classes correctly...
**Description of the error** `MDANSE.MolecularDynamics.Configuration` : `Configuration` contains a special check in `__setitem__` for `name=="unit_cell"`, however, on subclasses such as `_PeriodicConfiguration` this is instead an `@property` attribute. Meaning that there...
**Is your feature request related to a problem? Please describe.** The `MDANSE.Framework.OutputVariables.IOutputVariable` and subclasses (`LineOutputVariable`, `SurfaceOutputVariable` and `VolumeOutputVariable`) and associated `OutputData` object seem to be vestigial objects. **Describe the solution...
**Is your feature request related to a problem? Please describe.** Add more examples in docstrings to enable dynamic testing. **Describe the solution you'd like** See: Above **Describe alternatives you've considered**...
**Is your feature request related to a problem? Please describe.** Documentation has fallen out of date for some functions or these functions produce unexpected results not described. [`doctest`](https://docs.python.org/3/library/doctest.html#module-doctest) provides a...
**Is your feature request related to a problem? Please describe.** `MDANSE.Mathematics.LinearAlgebra.Quaternion` is used in three places: - As a return from `MANSE.Mathematics.Transformation.Rotation.asQuaternion` - As a return from `MANSE.Mathematics.superposition_fit` - As...