This commit is contained in:
Megan J. McCarthy
2023-06-01 03:25:17 -06:00
parent 4ebc8afd1e
commit 9a389fbac6

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@ -48,9 +48,9 @@ always add to one.
.. note::
This compute uses the number of atom types, not chemical species, assigned in
:doc:`pair_coeff <pair_style>` command. If an interatomic potential has two
:doc:`pair_coeff <pair_coeff>` command. If an interatomic potential has two
species (i.e., Cu and Ni) assigned to four different atom types in
:doc:`pair_coeff <pair_coeff>` (i.e., 'Cu Cu Ni Ni'), the local composition will
:doc:`pair_coeff <pair_coeff>` (i.e., 'Cu Cu Ni Ni'), the compute will
output four fractional values. In those cases, the user may desire an extra
calculation step to consolidate per-type fractions into per-species fractions.
This calculation can be conducted within LAMMPS using another compute such as