-
**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…
-
Is there any way to print out any measure of the local magnetic moment for each atom at the final SCF converged density?
-
This looks like a really nice project! We're having some trouble with installing and running the original Fortran implementation of `bader` (not M1 Mac compatible) over at https://github.com/materials…
-
OPTIMADE specification v1.0.1 defines a structure as a set of sites, occupied by mixtures of atoms, with each atom described by its chemical type, mass and occupancy (proportion in the mixture). Means…
-
Dear, Shanka,
I am a beginner of JDFTX. In the process of continuing to learn and use JDFTX, I have encountered some doubts again. I am looking forward to your help.
**1. Is this correct understan…
-
### Describe the Code Quality Issue
The output of Hamiltonian and overlap matrix with precision 5 is actually unacceptable for scientific calculation purpose, the same problem also exists in `out_c…
-
**Is your feature request related to a problem? Please describe.**
From the experimental group, they may interested in the
- [x] Bader charge
We could add plugins for these.
I moved `Charge…
-
![image](https://user-images.githubusercontent.com/1320252/58152540-63f29f80-7c9f-11e9-91…
-
### Summary
Noticed two `Bader` related issues:
- GitHub test workflow doesn't download Bader properly
- Tests for Bader fails
### Test workflow not running properly
While trying to clean up te…
-
Dear atomate2 Development Team,
I try to revise the `maker` attribute of a job after it has been created according to the documentation [here](https://materialsproject.github.io/atomate2/user/codes…