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)

Additional Note (2024-11-14)
The version file (pacs/_version.py) was accidentally not updated to 1.1.2.
It was intended to be 1.1.2, but it remained 1.1.1 in this release.
Please make sure to update the version file to 1.1.3 in the next release.

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