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Observables #64
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Observables #64
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I found that pymatgen 2023.5.8 does not work for our unit test. |
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Users can define observables to be calculated by using
[observer]
section as the following example:"Similarity" is how much the ratio of atoms in the same place as the reference configuration is. The similarity is calculated for each element, e.g.,
similarity_Mg.dat
andsimilarity_Al.dat
.observer.solver
takes the same input parameters assampling.solver
except forname
which specifies the name of the result file.In this PR, a new solver
user
is implemented. It takes a keywordfunction
specifying a solver function frompymatgen.core.Structure
tofloat
. The function can be in some package, say,function = "mypackage.mymodule.myfunction"
. The modulemypackage.mymodule
will be automatically imported (at the time, the current directory is added to the module search path, and so./mypackage.py
is loaded).