• Python not functioning since the update to 2020.1

    Hi All,

    Since I have updated the CSD system to 2020.1, the Python API has stopped working. The buttons look grayed out on Mercury, and if I try to run the miniconda installation from the command line I get an error:

     

    C:\Program Files\CCDC\Python_API_2020\miniconda\python.exe

    Fatal Python error: initfsencoding: unable to load the file system codec
    ModuleNotFoundError: No module named 'encodings'

    Current thread 0x000048a8 (most recent call first)

     

    Could you please help with this?

    Thanks,

    Luca

  • Python API requiring the X server

    Hi all,

    I got a general question regarding the CSD Python API. When running it on a Linux machine, it seems that even a basic import like:

    from ccdc import io

    requires access to an X server to load; if not present, the command fails and Python returns an error.

    I never encountered this issue with older version of the API, but this can be problematic in some cases. I don't think it is a necessary feature when running Python scripts.

    I was wondering whether you are aware of this feature and if there is any way to turn off such requirement.

    Thanks!

    Luca

  • RE: Hydrogen Bond Propensity calculations with Python 3

    Ok, I found it in the other discussion. Please discard the previous request.

    Thanks!

  • RE: Hydrogen Bond Propensity calculations with Python 3

    Hi Andy,

    I am interested in using the script for the multi-component HBP calculations. However, I think a specific template is needed to run this script, which I cannot see here. Would it be possible to upload it?

    Thanks a lot for the help!