Andrew S. Rosen

icon indicating a website link https://cbe.princeton.edu/people/andrew-rosen

icon company Princeton University icon location Princeton, NJ icon location Assistant Professor of Chemical & Biological Engineering at Princeton University. Leading the @Quantum-Accelerators.

Results 391 comments of Andrew S. Rosen

Deprecate use of PBC treatment with `xtb` unless `--tblite` implementation is used

Thanks. That's my conclusion as well. Only thing I'm uncertain about is the --tblite flag with --opt in xTB. Will try to do a test.

Misreported cycle number in `gradients` file

Yup. I just thought it could be potentially confusing to the user.

code coverage is very slow with Python 3.12

This is consistent with my testing as well. When I ran aspects of my suite "manually" without using coverage reports or even pytest, the speed seemed okay.

Release v1.8.1

> @Andrew-S-Rosen I've created https://github.com/cclib/cclib/releases/tag/v1.8.1rc1. Would be able and willing to try it? It all [checks out for me](https://github.com/Quantum-Accelerators/quacc/actions/runs/8132103147)! 🚀

Release v1.8.1

@berquist: [Looks good to me!](https://github.com/Quantum-Accelerators/quacc/pull/1896)

Release v1.8.1

Also looks good! :)

cclib 2.0 paper authorship and invite

@berquist: Very exciting to hear about the forthcoming cclib paper! I think that will be wonderful, and I would be honored to be involved. > your preferred name Andrew S....

Add a save parameter for chargemol calculation to select whether save the output files, use "link" rather than "copy" for the input file of chargemol calc, add mpi function to run chargemol.

@RedStar-Iron: Apologies, but I unfortunately don't have time to look at this PR. @chiang-yuan and/or @janosh might be interested, however.

Bug with structure read from cif file

Any ideas off-hand why the Sm is an issue here? Is it a symmetry issue? Nothing jumps out at me.

Bug with structure read from cif file

What is the expected behavior here? The Sm, Pr, and Pb all have fractional occupancies. ASE does not support fractional occupancies to the best of my knowledge. And VESTA seems...