Nose-Hoover with MDRestartFrequency > 1

[bhourahine]

Hello,

If this thermostat is not written at every iteration:

MDRestartFrequency = 2

there is a problem with:

66, in load_thermostat iter_lines = iter_lines_list[self.iter_num] IndexError: list index out of range

[korintje]

Thanks for the report. I have fixed the bug in the commit https://github.com/korintje/dftbplus_restarter/commit/948441744a1521ff305c4cd457c0d6ec01717c3d and https://github.com/korintje/dftbplus_restarter/commit/11fabad686a8733961391d22cc833121d62bcb85

---

Tested:

• Normal case (MDRestartFrequency = 7)

  • [x] python3 restart_filemaker.py
  • [x] python3 restart_filemaker.py -f 28
  • [x] python3 restart_filemaker.py -f 27

• Interrupted case (Total MD steps of geo_end.xyz and md.out are inconsistent)

  • [x] python3 restart_filemaker.py
  • [x] python3 restart_filemaker.py -f 28
  • [x] python3 restart_filemaker.py -f 27

• Corrupted md.out case (All of the following cases are treated as error. )

  • [x] md.out is not found
  • [x] md.out is blank
  • [x] md.out lacks parameters for Nose-Hoover thermostat.

[bhourahine]

Thanks, this seems to be fixed.