zulissimeta
zulissimeta
## Summary of Changes This is a draft PR to organize the RESULTS_DIR as a nested directory based on the DAG of the calling functions. For example, running the EMT...
### Details about the quacc environment - **quacc version**: 0.11.3 - **Python version**: 3.11 ### What is the issue? The pseudopotential symbols are not getting split correctly in the VASP...
## Summary of Changes Some filesystems like NFS don't delete files right away, especially if another node might be holding access to them. This manifests as files like `.nfs....` in...
We should rename the OCP calculate to be consistent with the new repo naming! Example: ``` from fairchem.core import OCPCalculator ``` https://github.com/FAIR-Chem/fairchem/blob/c6c6ebf8b4805372b4be7103ecf2af3bf27b2a39/src/fairchem/core/__init__.py#L12C1-L13C1
WIP PR to - [ ] Add info for the molecular datasets - [x] Add overview of UMA - [ ] add catalyst MD example - [x] Update to FAIRChem...
Changes to the documentation to allow for jupyter-book builds with >2.0. The only change is that sphinx autodocs are not supported anymore.
### Python version python 3.12 ### fairchem-core version main ### pytorch version 2.6.0 ### cuda version all ### Operating system version _No response_ ### Minimal example ```Python CI/CD 3.12 tests...
### What would you like to report? If you do UMA inference from multiple threads, you will have problems (like tensor shapes not matching up). This is probably because the...