PEMD v1.1.0

Release summary
This release (PEMD v1.1.0) provides an updated and fully reproducible implementation of the workflows used in the revised manuscript. The focus of this version is to expose all data and scripts required to regenerate the ionic-conductivity benchmarks and oxidation-window calculations.

Key updates
• Added the enhanced Table S3 dataset in CSV format, including full metadata for each system used in the ionic-conductivity benchmark.
• Provided example input and output files for representative ionic-conductivity and oxidation-window calculations, including topologies, coordinates, GROMACS mdp files and analysis scripts.
• Extended the analysis module with improved transport-property routines and more robust diagnostics for diffusive-regime detection.
• Fixed several minor bugs in the workflow scripts and improved documentation to clarify the recommended simulation and analysis settings.

PEMD v1.0.0

What's Changed

• Dev by @jichaoyuan in #1
• Dev by @tanshendong2023 in #2
• Dev by @tanshendong2023 in #4
• copolymer by @jichaoyuan in #3
• Dev by @tanshendong2023 in #5
• update by @tanshendong2023 in #6
• Clarify polymer builder comments by @tanshendong2023 in #8

New Contributors

• @jichaoyuan made their first contribution in #1
• @tanshendong2023 made their first contribution in #2

Full Changelog: https://github.com/HouGroup/PEMD/commits/v1.0.0