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GPUMDkit v1.5.0
What's Changed
- add notes for -plt charge by @zhyan0603 in #57
- Data post-processing and plotting for heat transfer simulations. by @xinwuchn in #59
- Heat transfer plt by @xinwuchn in #61
- add -plt emd/nemd/hnemd by @zhyan0603 in #60
- Create parallel_pynep_select_structs.py by @hsianghualite in #62
- parallel pynep and some updates by @zhyan0603 in #63
- docs: add comprehensive CONTRIBUTING.md with contribution workflows by @Copilot in #65
- Enhanced documentation with improved Scripts READMEs and comprehensive tutorial guide by @Copilot in #66
- Simplify GPUMDkit tutorials documentation using Scripts READMEs by @Copilot in #67
- fix a bug from -plt train by @zhyan0603 in #69
- upload plt_pdos.py by @Wang-Ziyang in #75
- Refactor GPUMDkit by @zhyan0603 in #73
New Contributors
- @xinwuchn made their first contribution in #59
- @hsianghualite made their first contribution in #62
- @Copilot made their first contribution in #65
- @Wang-Ziyang made their first contribution in #75
Full Changelog: v1.4.0...v1.5.0