Janosh Riebesell

Results 205 issues of Janosh Riebesell

enables running MatPES PBE-only statics, e.g. for quick debug runs @esoteric-ephemera would be good to get your eyes on this

enhancement
vasp

https://github.com/materialsproject/emmet/blob/a917fc1cbec99524498943e39f8546008cf9b2db/emmet-core/emmet/core/vasp/calc_types/enums.py#L9-L20 tagging @esoteric-ephemera @tsmathis

`Flow.update_metadata` is now much more similar to and has reached feature parity with `Job.update_metadata`: https://github.com/materialsproject/jobflow/blob/367836b0d51a89fa58a9d685c4cdb9fc7f806c01/src/jobflow/core/job.py#L922-L930

enhancement

would be good to refactor or individually ignore the 144 violations of [PERF401](https://docs.astral.sh/ruff/rules/manual-list-comprehension) in the code base so we can enable that rule for future PRs https://github.com/materialsproject/pymatgen/blob/6bb293896945106476d6676cb2b65550d791edb5/pyproject.toml#L218

linting
help wanted

would allow not polluting the line diff count in PRs that only update the durations file. ideally, users would only need to change the `--durations-path` extension to make this work:...

| [example 1](https://www.researchgate.net/figure/Visualization-of-Mg-and-Si-coordination-number-of-the-models-at-different-pressures-The_fig6_369404928) | [example 2](https://pubs.rsc.org/en/content/articlehtml/2017/cp/c6cp07571a) | |-------|-------| | ![Visualization-of-Mg-and-Si-coordination-number-of-the-models-at-different-pressures-The](https://github.com/user-attachments/assets/b3194ada-b9a0-4456-a10a-91eb7536af16) | ![c6cp07571a-f6_hi-res](https://github.com/user-attachments/assets/4d4b158b-8894-46b3-a980-6a8a3a45926c) |

enhancement
plotly
structure

the `phonon_dos` and `phonon_bands` functions should be upgraded to handle element-projected DOS and band structures https://github.com/janosh/pymatviz/blob/82c087b2edaca6c31ba2a97dbb3c9a9114b9425c/pymatviz/phonons.py#L326-L343 https://github.com/janosh/pymatviz/blob/82c087b2edaca6c31ba2a97dbb3c9a9114b9425c/pymatviz/phonons.py#L155-L171 [example of what this could look like from `abipy`](https://abinit.github.io/abipy/gallery/plot_phonon_pjdos.html#projected-phonon-dos): ![sphx_glr_plot_phonon_pjdos_001](https://github.com/user-attachments/assets/4cbc094a-f17e-4fbd-9984-ddb01c0d6467)

enhancement
plotly
phonons

also use `logger.exception` instead of `logger.warning` in `VaspJob.terminate` to get full stacktrace which can help a lot with debugging I discussed `AMIX` effectiveness with @Andrew-S-Rosen prior to this PR. also...

avoids `ModuleNotFoundError: No module named 'pipes'` when running `pip install crystal_toolkit` addresses #445

dependencies