adapt abacus/md interface to MD output without stress calculation.#301
Conversation
Codecov Report
@@ Coverage Diff @@
## devel #301 +/- ##
==========================================
+ Coverage 81.56% 81.66% +0.09%
==========================================
Files 62 62
Lines 5257 5269 +12
==========================================
+ Hits 4288 4303 +15
+ Misses 969 966 -3
Continue to review full report at Codecov.
|
wanghan-iapcm
left a comment
wanghan-iapcm
left a comment
There was a problem hiding this comment.
Could you please provide UTs for both calc_stress == True/False cases? Thanks
The existing UT corresponds to cal_stress == True. A new UT for cal_stress == False has already been added in the new commit. |
AnguseZhang
left a comment
AnguseZhang
left a comment
There was a problem hiding this comment.
Some suggestions which do not relate to the correctness.
| calc_stress = True | ||
| else: | ||
| assert("POSITIONS" in dumplines[6] and "FORCE" in dumplines[6]) | ||
| nframes_dump = -1 |
There was a problem hiding this comment.
Hi Jinzhe. I think the line is helpful in recognizing the keywords are in the right place of the file, so I kept the lines.
There was a problem hiding this comment.
If you delete nframes_dump, it will still be defined in the successive conditional lines. But I think keeping this line is also okay.
5 participants
No description provided.