Rohit Goswami
Rohit Goswami
This is the final PR needed upstream for https://github.com/scipy/scipy/pull/21565 In the spirit of discussions (a long time ago now), `meson-python` is no longer used.
There are now a bunch of front-end (CLI) tools which handle dependency resolution and installation of environments, including `rip`, `rye` (both already dropped out[^2]), and `uv`. A key issue is...
As it says in the title. Closes #1431. Closes #1430. Depends on #1429.
Related to #1430 and also recent discussions / changes adding support for `jsonc` by @lucascolley. I've been thinking this would all be a lot simpler to just switch to using...
Also get better validation. Over in [eOn](https://theochemui.github.io/eOn/user_guide/structure_comparison.html) `autodoc-pydantic` is used to ensure the `json` is validated and works for documentation, so that might be worth a shot.
For example: ``` asv run -j --launch-method spawn · Creating environmentsTraceback (most recent call last): File "/home/rgoswami/micromamba/envs/asv_exp/bin/asv", line 8, in sys.exit(main()) File "/home/rgoswami/Git/Github/Quansight/asvWork/asv/asv/main.py", line 29, in main result = args.func(args)...
Mostly a companion to https://github.com/r-lib/remotes/issues/808#issuecomment-2284655093.
The projects at a surface level seem very similar, and maintained by the same community. From the issue tracker I believe `pak` [1] is the new standard (and to be...
I'd like to report a reproduction error. The first system of the SI described in [1], namely `singlet_000` does not seem to converge to the nearest first order saddle point....
... for the geometry steps. This allows one to reconstruct the trajectory corresponding to the log by simply using something like this: https://github.com/HaoZeke/chemparseplot/blob/0adf71840177728b84829a0f0fa731769f14023a/chemparseplot/parse/sella/saddle_search.py#L227-L234 More specifically it is the difference between...