[IN] New Version Testing Issue - different failure modes

[github-actions[bot]]

Hello @amkrajewski! Please comment below on this issue while attaching a ZIP file with atomic structures (POSCAR/CIFs) to get started! You can put keywords describing it in the body of the comment.

As soon as you do it, your atomic structures will be processed through several tools, described below, and return a neat Markdown report.

• pySIPFENN framework, returning (1) array of descriptors (feature vectors) in Numpy .npy and CSV formats you can use for your ML modelling, alongside formation energy predictions.
• ALIGNN framework, returning (1) results from 7 ALIGNN models specified here and (2) compressed graph representation files.
• CHGNet model, returning (1) energy prediction for your input, (2) CHGNet-relaxed structures in the same format (POSCAR/CIF) as your input, and (3) energy prediction for the relaxed structures.

[amkrajewski]

Catalysts-POSCARs-XeAlloy 2.zip

[github-actions[bot]]

👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!

[github-actions[bot]]

👍 [2/3] I received your files and extracted them! Now, I will set up the calculation environment and run: pySIPFENN, CHGNet, and ALIGNN. You can now have A coffee and wait for results. Obtaining results should take at least a couple of minutes.

[amkrajewski]

Catalysts-POSCARs-XeAlloy 2.zip

[github-actions[bot]]

👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!

[github-actions[bot]]

👍 [2/3] I received your files and extracted them! Now, I will set up the calculation environment and run: pySIPFENN, CHGNet, and ALIGNN. You can now have A coffee and wait for results. Obtaining results should take at least a couple of minutes.

[github-actions[bot]]

⚠️ One or more required calculation steps failed. The workflow has been cancelled. Please check the logs for more details: https://github.com/amkrajewski/MPDD-X/actions/runs/10692914351