James Misaka

Bug：PBE0 for Fe cannot get normal result

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### Describe the bug While do EXX SCF calculation in Fe2 bulk (target: ferromagnetic system), HSE can give normal results with normal energy and magnetic moments ``` Updating EXX and...

Request: Plumed for ABACUS AIMD/DPMD

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### Background Plumed are usually used for enhance sampling (ES) in molecular dynamic to sample rare events and reactive problems. It is practical to use PLUMED in LAMMPS, CP2K and...

Can ABACUS output Energy and Force information EVEN SCF don't converge?

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### Details As https://gitlab.com/1041176461/ase-abacus/-/issues/36 Sometimes we can do relaxation and md in ABACUS itself while SCF do not converge, but it is forbidden in ASE-ABACUS. We need to look at...

Request: Transition State Optimization in ABACUS itself

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### Background There is no transition state optimization (or, saddle-point optimization) implementation in ABACUS itself. Although we can use ASE-ABACUS interfaces to use the TS method in ASE or coded...

### Describe the Testing Issue Our latest daily test only includes: - PBE for PW and LCAO - EXX test - Interfaces few spin-polarized tests are included, and other functionalities...

### Background We have deepmd tensorflow interface already, but we do not have deepmd pytorch interface for DPA-2 model usage. ### Describe the solution you'd like deepmd pytorch interface is...

[Discussion] How can one restart Sella calculation ?

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As title.