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virials with 6 reals are not accepted #93

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gabor1 opened this issue Apr 8, 2020 · 1 comment
Open

virials with 6 reals are not accepted #93

gabor1 opened this issue Apr 8, 2020 · 1 comment
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annoy enhancement New feature or request

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@gabor1
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gabor1 commented Apr 8, 2020

uploading xyz files with virials with 6 components (in Voigt order) should be accepted, e.g. for the following frame

8
Lattice="3.14792 0.0 0.0 0.187155 8.051925 0.0 -0.191979 -0.000533 4.15305" Properties=species:S:1:pos:R:3:forces:R:3 virial="-0.171304983756 -0.218763721458 -0.197754907846 0.000726099722651 -0.0635300931736 0.0170991010881" energy=-40.95249039 stress="-0.171304983756 0.0170991010881 -0.0635300931736 0.0170991010881 -0.218763721458 0.000726099722651 -0.0635300931736 0.000726099722651 -0.197754907846" free_energy=-40.95722509 pbc="T T T"
P       0.08072000       6.93709000       1.74196000       0.82104200       0.24897600       1.50280300 
P       1.71974000       6.93726000       0.33457000      -0.79737400       0.24134000      -1.54456800 
P       3.15067000       4.91328000       2.41109000      -0.82104200      -0.24897600      -1.50280300 
P       1.51166000       4.91310000       3.81848000       0.79737400      -0.24134000       1.54456800 
P       2.99204000       0.88714000       3.81848000       0.79737400      -0.24134000       1.54456800 
P       1.48314000       0.88732000       2.41109000      -0.82104200      -0.24897600      -1.50280300 
P       0.05220000       2.91131000       0.33457000      -0.79737400       0.24134000      -1.54456800 
P       1.56111000       2.91112000       1.74196000       0.82104200       0.24897600       1.50280300 
@gabor1
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gabor1 commented Jan 13, 2021

This is an ASE reader issue

@gabor1 gabor1 added enhancement New feature or request annoy labels Jan 13, 2021
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