Do examples still work with newest version?

[Arnold Paecklar]

Hello Bachir,

after transitioning to a new place, I installed now for the first time the latest version of fullrmc on some new systems.

For quick testing purposes of the installation, I tried to run some examples e.g. agitations, refine,... . Unfortunately, I get an error message when I try to run examples. I have not tried to dig through the code of the run.py file in there yet. I thought before I do some more problem solving, I could check whether there were some major changes in the last few updates of fullrmc that do not allow some of the example files to run properly.

I see the same error(s) with python 3.7 / 3.8 on both windows and linux.

For example, the following error message occurs when trying to run the rotations example:

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2020-08-28 16:58:54 - fullrmc <ERROR> Engine repository is not defined. Use Engine.save method before calling run method.

Traceback (most recent call last):

  File "run.py", line 85, in <module>

    about_axis_0()

  File "run.py", line 43, in about_axis_0

    ENGINE.run(numberOfSteps=nsteps, saveFrequency=2*nsteps, xyzFrequency=xyzFrequency, xyzPath=xyzPath, restartPdb=None)

  File "/home/2007013/apack01/miniconda3/envs/py37/lib/python3.7/site-packages/fullrmc/Engine.py", line 3403, in run

    assert self.__repository is not None, LOGGER.error("Engine repository is not defined. Use Engine.save method before calling run method.")

AssertionError: Engine repository is not defined. Use Engine.save method before calling run method.

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Thank you in advance for your help!

With kind regards,

Arnold

[Bachir Aoun]

Hello Arnold,

Sorry for the late response but I've been busy lately.
I am unable to reproduce the error on my machine but i would suggest we schedule some video call where you share your screen and i can fix this error for you. It seems that this is happening with some folks and i need to debug it once and for all.

Let me know.

Thanks

[Bachir Aoun]

i assume you read the error clearly and did edit the run.py and saved the engine before calling the run method. I must have forgotten to add engine.save in the run file. Please make sure this fixed or let's have this video call.

Thanks