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Added gradgradflag option to compute mliap

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This commit is contained in:
Aidan Thompson
2020-07-07 20:43:40 -06:00
parent a7369e76cd
commit a98d21f002
1 changed files with 1 additions and 2 deletions
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doc/src/pair_mliap.rst
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@ -86,8 +86,7 @@ The *descriptor* keyword is followed by a descriptor style, and additional argum
Currently the only descriptor style is *sna*, indicating the bispectrum component
descriptors used by the Spectral Neighbor Analysis Potential (SNAP) potentials of
:doc:`pair_style snap <pair_snap>`.
The \'p\' in SNAP is dropped, because keywords that match pair_styles are silently stripped
out by the LAMMPS command parser. A single additional argument specifies the descriptor filename
A single additional argument specifies the descriptor filename
containing the parameters and setting used by the SNAP descriptor.
The descriptor filename usually ends in the *.mliap.descriptor* extension.