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fix(io): add space separators in out_mat_l format string#7454

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mohanchen merged 1 commit into
deepmodeling:developfrom
mintleaf84:fix-out-mat-l-format-v2
Jun 8, 2026
Merged

fix(io): add space separators in out_mat_l format string#7454
mohanchen merged 1 commit into
deepmodeling:developfrom
mintleaf84:fix-out-mat-l-format-v2

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Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #6907

Unit Tests and/or Case Tests for my changes

No additional tests required. This is a simple format string fix.

What's changed?

  • Add space separators between integer fields in out_mat_l format string
  • When the number of atoms exceeds 150, the columns in Lx/Ly/Lz.dat output files become indistinguishable because the %4d format fields are not separated by spaces

Any changes of core modules? (ignore if not applicable)

No changes to core modules. The modification is only in the output format string.

When the number of atoms exceeds 150, the columns in Lx/Ly/Lz.dat
output files become indistinguishable because the %4d format fields
are not separated by spaces.

Fixes deepmodeling#6907
@mohanchen

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Thanks for your contribution!

@mohanchen mohanchen merged commit c4939c7 into deepmodeling:develop Jun 8, 2026
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@mohanchen mohanchen added the Input&Output Suitable for coders without knowing too many DFT details label Jun 8, 2026
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out_mat_l given a irregular results when the atoms exceed 150.

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