diff --git a/src/metatensor/metatensor.cpp b/src/metatensor/metatensor.cpp index c0023b4925..a44821429f 100644 --- a/src/metatensor/metatensor.cpp +++ b/src/metatensor/metatensor.cpp @@ -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