SHARC produces differently formatted output.log, that can not be read by diagnostics.py

[MartinPeschel]

Hi everyone!

When running my trajectories, and trying to get the diagnostics, diagnostics.py produces the error
An error occured while trying to extract the status. Files may be corrupted.
for every single trajectory. I looked into the code and the problem seems to be that diagnostics.py
expects the entries in the file to be formatted like this:
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 1 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Start time: Thu Mar 9 13:28:16 2023
Which it was in the previous versions of SHARC.
However, in my new trajectories using SHARC 3.0.1, the entries are formatted like this:

<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 0 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Start time: Thu Feb 15 16:04:06 2024

which causes the error.

Best wishes, Martin

[Kalpa08]

Martin,
I am also getting the same error while running the diagnostics.py. Unfortunately, I couldn't solve it.

Did you find any solution to it?

[maisebastian]

Dear both,
the error is fixed in the main branch now:
https://github.com/sharc-md/sharc/blob/main/bin/diagnostics.py
Best,
Sebastian