Request: Plumed for ABACUS AIMD/DPMD

[QuantumMisaka]

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 QE, and VASP have its own ES method. We need ES-MD in ABACUS.

Describe the solution you'd like

ABACUS can use PLUMED to do enhanced sampling by AIMD or DPMD

Task list only for developers

• Notice possible changes of behavior
• Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• Review and understand the proposed feature and its importance.
• Research on the existing solutions and relevant research articles/resources.
• Discuss with the team to evaluate the feasibility of implementing the feature.
• Create a design document outlining the proposed solution and implementation details.
• Get feedback from the team on the design document.
• Develop the feature following the agreed design.
• Write unit tests and integration tests for the feature.
• Update the documentation to include the new feature.
• Perform code review and address any issues.
• Merge the feature into the main branch.
• Monitor for any issues or bugs reported by users after the feature is released.
• Address any issues or bugs reported by users and continuously improve the feature.

[kirk0830]

@YuLiu98 plumed is a collection of enhanced sampling methods implementation, could you have a look if we can easily make ABACUS interface with it?

[scott-5]

#2762 This feature was discussed a year ago.
Plumed is an indispensable component in the MD module of DFT software. I believe that one of the most important tasks for further strengthen the MD module is the implementation of Plumed. Leaving aside AIMD, although DPMD has been implemented very well in LAMMPS, for heavy ABACUS users, it is convenient to do the same thing in a familiar software, although it may not be easy.