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Added example in metatensor showing usage
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Gareth Aneurin Tribello committed Apr 24, 2024
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18 changes: 17 additions & 1 deletion src/metatensor/metatensor.cpp
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Expand Up @@ -34,7 +34,23 @@ directory defines a custom machine learning CV that can be used with PLUMED.
\par Examples
TODO
The following input shows how you can call metatensor and evaluate the model that is described in the file soap_cv.pt from PLUMED.
To evluate this model plumed is required to use code that is included in the directory extensions which has been specified using the EXTENSIONS_DIRECTORY flag.
Numbered SPECIES labels are used to indicate the list of indices that belong to each atomic species in the model. The
SPECIES_TO_TYPE keyword then provies information on the atom type for each species. The first number here is the atomic number of the atoms
that have been speciefied using the SPECIES1 flag, the second number is the atomic number of the atoms that have been specified using the SPECIES2 flag and so on.
\plumedfile
oap: METATENSOR ...
MODEL=soap_cv.pt
EXTENSIONS_DIRECTORY=extensions
SPECIES1=1-26
SPECIES2=27-62
SPECIES3=63-76
SPECIES_TO_TYPES=6,1,8
...
\endplumedfile
\par Collective variables and metatensor models
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