Rename output files to let their names more user-friendly

kirk0830 commented 11 months ago

Background

Present files output:

running_*.scf // log of job
OLD1_SPIN_CHG.cube // not very clear
NOW_SPIN_CHG.cube // seems the spin distribution of the latest state
STRU_READIN_ADJUST.cif // seems the structure read -in
STRU_SIMPLE.cif // not very clear
STRU_ION_D // not very clear about the letter "D" and why emphasize "ion"

Describe the solution you'd like

Quantum ESPRESSO outputs structure in stdout, CP2K outputs structure in appending way to *-pos-1.xyz.

Task list only for developers

[X] Notice possible changes of behavior
[X] 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.

QuantumMisaka commented 11 months ago

I think structure and properties (with atom information like constraints, mulliken charge and magnetic moments projected to each atom) should all be print-out or have a copy in running*.log, which is much easier for third software to interface with abacus. Now, ASE cannot read any constraints, charge and magnetic moments from ABACUS output results.

hongriTianqi commented 11 months ago

@pxlxingliang Could you please comment?

pxlxingliang commented 11 months ago

It is best not to modify the name of some commonly used file, like: running_scf.log and STRU_ION_D. Most of the post process soft will use them.

deepmodeling / abacus-develop