Set write STRU_NOW.cif at each step of relax and cell-relax calculation as default #6588
Description
Background
For both relax and cell-relax calculations, when out_stru is set to True, the files STRU_NOW.cif will be output at each relaxation step. If out_stru remains at its default value of False, these two files will not be generated. However, a STRU.cif file will still be produced, which may mislead users into thinking that STRU.cif contains the geometry of the most recently relaxed structure.
Describe the solution you'd like
Set output STRU_NOW.cif at every relax step as default to help users monitor structure during relax calculation more conveniently
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.