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Make improvements to the format for OpenMX#619

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njzjz merged 6 commits intodeepmodeling:develfrom
shigeandtomo:openmx
Mar 20, 2024
Merged

Make improvements to the format for OpenMX#619
njzjz merged 6 commits intodeepmodeling:develfrom
shigeandtomo:openmx

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@shigeandtomo
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Dear developers,

I would like to make some improvements on the format for OpenMX.

  1. Change the format name from openmx/out to openmx/md
  2. Add the if statement to read geometry optimization trajectories
  3. Add the if statement to check if the SCF calculation has converged

Thank you in advance.

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codecov bot commented Mar 19, 2024

Codecov Report

Attention: Patch coverage is 92.30769% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 83.32%. Comparing base (46a8952) to head (f0f694b).

Files Patch % Lines
dpdata/openmx/omx.py 91.66% 1 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##            devel     #619   +/-   ##
=======================================
  Coverage   83.32%   83.32%           
=======================================
  Files          78       78           
  Lines        6841     6850    +9     
=======================================
+ Hits         5700     5708    +8     
- Misses       1141     1142    +1     

☔ View full report in Codecov by Sentry.
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@Format.register("openmx/out")
@Format.register("openmx/md")
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This might be good, as the old one has never been released.

@njzjz njzjz merged commit b048b37 into deepmodeling:devel Mar 20, 2024
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2 participants