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change internel cp2k parser float precision#446

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wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
robinzyb:devel
Apr 6, 2023
Merged

change internel cp2k parser float precision#446
wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
robinzyb:devel

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@robinzyb
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@robinzyb robinzyb commented Apr 5, 2023

modification:

  1. float precision from float32 to float 64
  2. comparison between pos.xyz and log file is too strict!. just approximately checking is sufficient. math.isclose(log_info_dict["energies"], xyz_info_dict["energies"], abs_tol=1.0e-6),

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codecov bot commented Apr 5, 2023

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (c988bc2) 82.53% compared to head (4309259) 82.53%.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel     #446   +/-   ##
=======================================
  Coverage   82.53%   82.53%           
=======================================
  Files          68       68           
  Lines        6206     6207    +1     
=======================================
+ Hits         5122     5123    +1     
  Misses       1084     1084           
Impacted Files Coverage Δ
dpdata/cp2k/output.py 97.85% <100.00%> (+<0.01%) ⬆️

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