Lukas Wittmann

AssertionError ("assert x.shape[0] == end" in forward_chunk) when running UMA-SM

3

### Python version Python 3.12.2 ### fairchem-core version 2.1.0 ### pytorch version 2.6.0 ### cuda version 12.1 ### Operating system version AlmaLinux 9.2 ### Minimal example ```Python from ase.io import...

ddCOSMO Surface Area Incorrect

2

The surface area written into the `xtb.cosmo` file is wrong for any overlapping spheres. Example: Surface area (Ang^2) of O2 from distance 0 to 4 Angs in 0.01 Ang steps...

**Describe the bug** ddCOSMO energy is not variational. Thus, this also applies to CPCM-X. This also applies to tblite and its ddcpcm. **To Reproduce** Easy to reproduce using NaCl and...

Similar to [The Chemprop Model Context Protocol](https://chemrxiv.org/engage/chemrxiv/article-details/691b92f765a54c2d4a1e47b5`), a Model Context Protocol for CENSO could be nice. I am not sure much benefit that would bring but could be a nice...

Tasks sometimes vanish from listing but still run, and max jobs resets

1

I’m encountering a sporadic issue where tasks occasionally disappear from the `ts` listing, even though they continue to run in the background. This behavior is inconsistent and difficult to reproduce...