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fix bug in reading forces from OUTCAR#132

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amcadmus merged 1 commit into
deepmodeling:masterfrom
marian-code:master
Mar 29, 2021
Merged

fix bug in reading forces from OUTCAR#132
amcadmus merged 1 commit into
deepmodeling:masterfrom
marian-code:master

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@marian-code

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Forces are read incorrectly when FORCE -w/o vdW tag is output. When appropriate VASP prints this additional tag. The old read system thus read 6 force components for each atom. This failed when LabeledSystem tried to convert it to lower triangular
which was in this case multiplying matrices forces=(Nx6) x tranform(3x3)

 POSITION                                       TOTAL-FORCE (eV/Angst),                                   FORCE-w/o vdW (eV/Angst)
 --------------------------------------------------------------------------------------------------------
      1.84643     -1.87564     13.81826        -0.056448      0.108946      0.296892        -0.056448      0.053966      0.296892
      0.86824      2.31451      1.69518        -0.003983      0.006375      0.161565        -0.003983      0.006375      0.161565
      ....

Added test to ensure it won't happen again

@marian-code

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The failing tests do not seem to be related to my pull request

@amcadmus

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The failing tests do not seem to be related to my pull request

Please merge with deepmodeling:master to solve the problem. We do not test with py3.5 anymore.

@amcadmus amcadmus merged commit 8f95c6e into deepmodeling:master Mar 29, 2021
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2 participants