Andrew S. Rosen
Andrew S. Rosen
### What should we add? The PR template has "I have updated the documentation, VERSION, and CHANGELOG accordingly" as a checkbox. However, the VERSION does not need to be updated...
Hey Kevin! Seems N-N bridging units in linkers are flagged as undercoordinated. This might be related to #146. I attached an example for your reference. [NN_mof.cif.txt](https://github.com/kjappelbaum/mofchecker/files/7140127/NN_mof.cif.txt) P.S. I hope you...
Linking to https://github.com/tblite/tblite/pull/122#issuecomment-1990610135
I am trying to `pip` install `periodictable==1.7.0` in a clean Python 3.11 Conda environment on a Linux HPC machine but am getting the following error. I do not get this...
Pretty self-explanatory. I added support for `pip install covalent[cloud]` in `setup.py`. I wasn't sure what the minimum viable version for `covalent-cloud` was so didn't put any `>=` version range.
The [latest docs](https://xtb-docs.readthedocs.io/en/latest/python.html) say to go to `xtb-python` if you want a Python interface, but the README of `xtb-python` points out that it is no longer supported and `tblite` should...
### Feature Requested In VASP, the NBANDS parameter describes the number of bands. It can be modified on-the-fly by VASP, potentially even overriding the setting chosen by the user. This...
### Details about the quacc environment - **quacc version**: 0.9.2 - **Python version**: 3.10.14 - **prefect version**: 3.0.0.rc2 ### What is the issue? When using Prefect 3.x, most dynamic workflows...
### What would you like to report? For some reason starting in #2124, Covalent tests went from ~2 min to ~7 min in runtime. I have no clue why. I...
## Summary of Changes Implement the 2024 MP recipes. Closes #2019. Requires: - Merging of https://github.com/esoteric-ephemera/atomate2/tree/updated_mp - More 2024 tests ### Checklist - [X] I have read the ["Guidelines" section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines)...