Tobias Kind

One thing to check if the native R lightgbm() function is working, is to run a small example without retip, just purely lightgbm. If that is working its an internal...

Hi Sukis, can you copy the text instead of a picture? Hard to search. Thanks Tobias

Make sure that R and rJava are the same versions (64-bit) or (32-bit). Reinstall Java 64-bit and see if that works, if not install also the 32-bit version. Then install...

Hi, I just installed everything on a clean machine and I could get the example Retip script working to a certain extent (Tensorflow is missing I think). In problematic cases...

pqcxms is just the bash script, on a multi CPU computer this would be useful. But on a cluster, pqcxms would not be used, so if possible this should be...

Maybe relevant: https://www.baeldung.com/linux/bash-timeouts (just a random link explaining timeouts in bash)

We have run thousands of QCEIMS experiments (the predecessor) and several thousand QCxMS calculations and have published a number of papers on it [[1](https://link.springer.com/article/10.1186/S13321-020-00470-3), [2](https://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c02838), [3](https://www.mdpi.com/2218-1989/12/1/68), [4](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.2c00597), [5](https://pubs.acs.org/doi/full/10.1021/acs.chemrev.0c00901)] but yeah,...

@lh59281 you may want to use [SLURM Job Arrays](https://www.perplexity.ai/search/why-are-slurm-job-arrays-great-RHHs.yLuTAGHN.V1aXy0AQ). Basically if you have a QCxMS task with 400 trajectories, you just submit a single command which will loop through all...

Slurm Job Arrays are an excellent choice for software tools like QCxMS that require processing hundreds of individual subdirectories for several reasons: **Efficient Parallelization** Job Arrays allow you to easily...

It looks like all 49 of the 50 trajectories finished OK, just trajectory 9 was interrupted? Might want to check with a very small molecule like methane and only very...