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GPUMDkit v1.5.0

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@zhyan0603 zhyan0603 released this 05 Jan 04:42
· 371 commits to main since this release
20a27b0

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

Full Changelog: v1.4.0...v1.5.0