Related Issues (20)
- Make clipping constant consistent throughout the code
- Implement a less computationally demanding version of LYP HOT 1
- Remove Pubchempy dependence from tests
- Remove all the from grad_dft.file import function, particularly from examples HOT 3
- Integration with Jax-XC HOT 2
- Do we want to make Grad DFT pip-listed and installable? HOT 1
- Add an "Open in colab" button to the jupyter notebook in the examples folder
- There is still checkpointing and other files in the repo HOT 2
- The return of the NaN HOT 8
- Unifying notation between jitted and non-jitted orbital optimizers
- Add caption to animation in README.md
- Make basic and intermediate examples into notebooks
- Figure out Google collab integration for example notebooks HOT 3
- Sharding the computation between GPUs HOT 5
- Add periodic boundary conditions HOT 4
- Deleting the unused branches
- Exporting models to use in popular DFT codes
- Nuclear gradients: Forces
- Nuclear gradients: Stresses
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