fix bug in reading forces from OUTCAR#132
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The failing tests do not seem to be related to my pull request |
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Please merge with deepmodeling:master to solve the problem. We do not test with py3.5 anymore. |
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Forces are read incorrectly when
FORCE -w/o vdWtag is output. When appropriate VASP prints this additional tag. The old read system thus read 6 force components for each atom. This failed whenLabeledSystemtried to convert it to lower triangularwhich was in this case multiplying matrices forces=(Nx6) x tranform(3x3)
Added test to ensure it won't happen again