No way to pass parameter "md" in gaussian/log

[weijunji]

the gaussian/log function has a parameter md, but there is no way to pass it.

dpdata/dpdata/gaussian/log.py

Line 13 in 2dac5ff

def to_system_data(file_name, md=False):

fix this bug, add **kwargs in __init__ of class System

[codecov-io]

Codecov Report

Merging #91 into master will not change coverage by %.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master      #91   +/-   ##
=======================================
  Coverage   86.53%   86.53%           
=======================================
  Files          24       24           
  Lines        2836     2836           
=======================================
  Hits         2454     2454           
  Misses        382      382           

Impacted Files	Coverage Δ
dpdata/system.py	84.95% <100.00%> (ø)

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[njzjz]

In fact, we can use "gaussian/md" instead of "gaussian/log", but I am not against this PR, since it makes dpdata more flexible. ———————— Jinzhe Zeng PhD student in Chemistry Rutgers University jinzhe.zeng@rutgers.edu CV: https://njzjz.win/cv

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On Apr 7, 2020, at 02:34, Han Wang ***@***.***> wrote:  @amcadmus requested your review on: #91 No way to pass parameter "md" in gaussian/log. — You are receiving this because your review was requested. Reply to this email directly, view it on GitHub, or unsubscribe.