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atomic_deformation UNKOWN #337

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sjtuzhanglei opened this issue Nov 16, 2023 · 0 comments
Open

atomic_deformation UNKOWN #337

sjtuzhanglei opened this issue Nov 16, 2023 · 0 comments

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@sjtuzhanglei
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Hi,

I am trying to query deformation information to exclude those with large deformation from my training set.

In the report folder, successful entries have the atomic_deformation_cost data. But casm query cannot print them out?

casm query -k 'comp(a),atomic_deformation_cost' -c CALCULATED
Print:
   - comp(a),atomic_deformation_cost

ERROR: CRITICAL ERROR: Invalid format flag "atomic_deformation_cost" specified.
                Did you mean "atomic_deformation"?
                
                
casm query -k 'comp(a),atomic_deformation' -c CALCULATED
Print:
   - comp(a),atomic_deformation

#                  name    selected         comp(a)    atomic_deformation
    SCEL1_1_1_1_0_0_0/0           1      0.33333333               unknown
    SCEL1_1_1_1_0_0_0/1           1      0.66666667               unknown
    SCEL1_1_1_1_0_0_0/2           1      1.00000000               unknown
    SCEL1_1_1_1_0_0_0/3           1      0.66666667               unknown
    SCEL1_1_1_1_0_0_0/4           1      0.66666667               unknown
    SCEL1_1_1_1_0_0_0/5           1      0.33333333               unknown
......
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