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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
49 stars 11 forks source link

Replace the _get_matrix function. #62

Closed jd15489 closed 3 months ago

jd15489 commented 3 months ago

The _get_matrix function may cause errors when working with triclinic cells. It has been replaced with .triclinic_dimensions

arm61 commented 3 months ago

Is this general, even though the method is called triclinic_dimensions?