Yu Liu

### Linked Issue Fix #4113 ### Unit Tests and/or Case Tests for my changes - A unit test is added for reading upf100 uspp files.

ABACUS+DeePMD requires MPI parallelism

2

### Details Currently, ABACUS enables molecular dynamics calculations with DeePMD-kit. However, the MPI parallelism does not work, which affects the performance. The MPI parallelism should be supported in the future....

Remove warning status in CI tests

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### Describe Current Status and Possible Solution Now the CI tests have three statuses: `OK`, `WARNING`, and `ERROR`. However, we **cannot** realize the occurrence of the `WARNING` status, unless we...

### What's changed? - move init_mixing to before_scf

### Details There is a calculation that is difficult to converge. In general, the density difference always fluctuate, and the total energy oscillate violently. I have tried different parameters, but...

Feature Request: wavefunction extrapolation for MD

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### Background Currently, charge extrapolation methods are implemented in ABACUS. However, wavefunction extrapolation methods for MD are absent. ### Describe the solution you'd like Maybe wavefunction extrapolation methods for MD...

Multi-core results of dav_subspace are incorrect

1

### Describe the bug As the title said, multi-core results of dav_subspace are incorrect, which are different from those of `cg` and `dav` as well as the single-core results. I...