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Added example in metatensor showing usage
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Gareth Aneurin Tribello authored and Luthaf committed Apr 25, 2024
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21 changes: 20 additions & 1 deletion src/metatensor/metatensor.cpp
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Expand Up @@ -34,7 +34,26 @@ 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 evaluate 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 provides
information on the atom type for each species. The first number here is the
atomic number of the atoms that have been specified 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 soap: 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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