v1.1.2

Solved that problem that If the PaCS-MD job is ceased during rmmol or rmfile, rmmol and rmfile were skipped again for that cycle even if restarted.

#6 (comment)

v1.1.1

• fix the bugs related to gmx exporter which occurs when n_para>=2

v1.1.0

v1.1.0 (Sep. 15, 2024)

• mdrun

  • implement a nojump option for mdrun to avoid pbc-related problems.
  • fix the bug that "centering_selection" is ignored
  • fix the bug that type rmsd, target does not work when analyzer=gmx
  • add a strict version check

• rmmol

  • add a "nojump" option for pacs rmmol gmx

• fit/gencom/genrepresent/genfeature/rmfile/rmmol

  • add a strict version check

• install

  • add version specification for setup.py, requirements.txt
  • recommend python version 3.8 or later

• docs

  • fix some mistakes
  • update explanations for new functionaloties

• jobcscipts

  • add samples for tsubame4
  • add nojump options for .toml files

v1.0.0

v1.0.0