Description
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:
qt.qpa.xcb: could not connect to display localhost:16.0
qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found.
This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem.
Available platform plugins are: eglfs, linuxfb, minimal, minimalegl, offscreen, vnc, wayland-egl, wayland, wayland-xcomposite-egl, wayland-xcomposite-glx, webgl, xcb.
/var/spool/slurm/slurmd/state/job60065625/slurm_script: line 15: 86830 Aborted python input.py
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:
import autode as ade
ade.Config.hcode = 'orca'
ade.Config.n_cores = 8
ade.Config.max_core = 500
rxn = ade.Reaction("C=CC=C.C=C>>C1=CCCCC1", name="DA")
rxn.calculate_reaction_profile()
Submission script:
#!/bin/bash
#SBATCH -n 8
#SBATCH --time=30:00
#SBATCH --mem-per-cpu=200
#SBATCH --tmp=4000 # per node!!
#SBATCH --job-name=analysis1
#SBATCH --output=analysis1.out
#SBATCH --error=analysis1.err
module load gcc/8.2.0 python/3.9.9
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
source $HOME/autode_env/bin/activate
module load orca/5.0.3
python input.py
Expected behavior
Calculated reaction profile
Environment
Operating System: Linux CentOS 7
Python version: 3.9
autodE version: 1.3.5