d-SEAMS (Deferred Structural Elucidation Analysis for Molecular Simulations), a free and open-source post-processing engine for the analysis of molecular dynamics trajectories, which is specifically able to qualitatively classify ice structures, in both strong confinement and bulk systems.
The objective of my project was to create Python bindings to the seams-core
C++ engine of d-SEAMS
. I named my bindings repository and project as pyseams
with the importable name cyoda
in keeping with yodaStruct
and yodaLib
from d-SEAMS
. The d-SEAMS
project provided lua
bindings which many users may find difficult. I wrote bindings with pybind11
for the functions and classes present in d-SEAMS
. Each basic example has it's own file in pyseams
, which users can run. Initially, d-SEAMS
didn't support the latest version of Macos
but I worked to ensure M1-Macos
users can use d-SEAMS
as well.
Beyond th