Comments (1)
Going to close this one and open two separate issues. (1) Set up CI and run install and tests of existing Pytest modules and (2) Fix the existing tests (not pytest implementations) and add them to the CI
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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
- Reduce CI costs
- 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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