Open ATsybizova opened 4 months ago
autodE uses matplotlib to render pdf profiles, which needs a backend. if there isn't one I think you should just be able to do
conda install -c conda-forge matplotlib
Unfortunately, I cannot use conda on our cluster.
I loaded tk/8.6.10
separately, however, the calculation resulted in the same error message.
annoying!
what's this line for? can it be removed?
module load libxkbcommon/0.8.0 xcb-util-wm/0.4.1 xcb-util-image/0.4.0 xcb-util-keysyms/0.4.0 xcb-util-renderutil/0.3.9
looking at the error (qt.qpa.xcb: could not connect to display localhost:16.0
) it seems like it's complaining about xcb
?
Huh, it seems that line does not affect anything. I removed it and got the same error. Originally I thought I need to load these additional modules exactly because autodE complained about xcb
I've got no experience with installing autodE without using conda for the dependencies so I'm not sure what to suggest. maybe pip install matplotlib
will bring in qt?
Dear AutodE community, I have been testing AutodE on our university cluster for quite a bit, and I have only managed to run it as an interactive job. My understanding that this should not be the case, however whenever I am submitting it as a batch job, I get the following error:
It seems as if autodE tries to open a graphical window and fails when the job is submitted to the queue. Do you have any idea where the Qt dependency comes from? I could not find any mentioning of qt in the autodE documentation.
To Reproduce I am using a simple Diels-Alder reaction as a test, and here are my input file and submission script:
Submission script:
Expected behavior Calculated reaction profile
Environment Operating System: Linux CentOS 7 Python version: 3.9 autodE version: 1.3.5