Fix the bug in PWmat-MOVEMENT converter#138
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Hi @liuliping0315 Thanks a lot for contributing. |
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thanks for reminding me. I will correct the values in the test suit.
***@***.***
From: Han Wang
Date: 2021-04-17 14:08
To: deepmodeling/dpdata
CC: LiuLiping; Mention
Subject: Re: [deepmodeling/dpdata] Fix the bug in PWmat-MOVEMENT converter (#138)
Hi @liuliping0315 Thanks a lot for contributing.
Could you please fix the issues in the unittest? Thank you very much
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Codecov Report
@@ Coverage Diff @@
## devel #138 +/- ##
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Coverage 84.36% 84.36%
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Files 28 28
Lines 3326 3326
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Hits 2806 2806
Misses 520 520
Continue to review full report at Codecov.
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Etot in PWmat molecular dynamics: Ep + Ek. (Ep: potential energy; Ek: kinetic energy)
The old version "movement.py" read the Etot=Ep+Ek in MOVEMENT, change it to Ep. (Ep is DFT total energy)
The forces in PWmat-MOVEMENT are dE/dR, lacking a minus sign, add '-' in this commit.