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Request: please improve the user-friendliness of trajectory-outputting functionality #5235

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kirk0830 opened this issue Oct 15, 2024 · 0 comments
Open
14 tasks
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Input&Output Suitable for coders without knowing too many DFT details

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@kirk0830
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Background

There are many widely supported formats storing structural information that can be visualized quite easily with, for example, vesta, vmd, etc. However, ABACUS relax task only outputs file STRU_ION_D, I cannot find any easy-to-use software to visualize it

Describe the solution you'd like

output extxyz or something else will be better.

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.
@mohanchen mohanchen added the Input&Output Suitable for coders without knowing too many DFT details label Oct 15, 2024
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