-
The settings of numerical integration grids for molecular systems should be added to somewhere in NumericalSettings.
The angular grid scheme, the radial grid scheme, atom partitioning, and pruning …
-
**Describe the bug**
Canonicalizing a molecule with implicit-ized isotopic Hs removes the stereo that those deuteriums might induce. The implicitization of these Hs is necessary to overcome the issue…
-
## Bug report
### Environment
- Operating System: Windows 11 Home version 23H2
- Python version: 3.12
### Description of the bug
When I run the:
```sh
poetry run scanapi --help
```
comm…
-
## Tasks
- [ ] adapt the code and run `python -m nevergrad.benchmark rice_irrigation --num_workers=16 --plot`
- [ ] analyze output
- [ ] make a presentation to the team
-
My graph.info file appears as follows:
```
(AnalysisFactor0*AnalysisFactor1*AnalysisFactor2*PriorFactor0*PriorFactor1*PriorFactor2*PriorFactor3*PriorFactor4*PriorFactor5*PriorFactor6)
AnalysisF…
-
It would be very useful if it was possible for the users to provide metadata about new resources they want to publish in a more automated way. Currently this is being done through processing GitHub is…
-
I believe I have identified two issues with Box2BoxTransformRotated that are related to notions of orientation and symmetry.
During training, boxes are matched based on their pairwise rotated iou, …
-
## Summary
Extend the syntax of the `resources` field to let the user specify when shared,
instead of exclusive (today's default), access to a resource is required.
Specifying shared access can r…
-
`.magres` files are output by both Quantum Espresso's GIPAW and CASTEP when NMR calculations are run. It would be great to have NOMAD be able to parse them.
A parser already exists in ASE, for refe…
-
**Describe the bug**
I encountered an issue with `MAGMOM` when defining my own `user_incar_settings` in atomate2 0.0.14 and pymatgen 2024.3.1. The `MAGMOM` values I defined in `user_incar_settings` w…