deepmodeling / deepmodeling/dpgen
Add Phonon calculation into DP_GEN AUTO-TEST model
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enhancement
- Dominant language
- Python
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- 198
- Avg merge
- 16d 12h
- Merged PRs (30d)
- 41
Description
Due to the task requirements of the research group, as a user, we hope that the calculation of phonons can be added to the Auto-test module of DP-GEN when the version is updated or upgraded in the future. Ideally, both 0 k and finite temperature can be calculated. We recently encountered that the phonon coincidence between DP and DFT calculations is not very good, and the reason has not been found. We hope to get some replies from the developers. Thank you very much!
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