Start with compute reaxff/atom documentation

doc/src/Commands_compute.rst

@@ -115,6 +115,7 @@ KOKKOS, o = OPENMP, t = OPT.
    * :doc:`property/grid <compute_property_grid>`
    * :doc:`property/local <compute_property_local>`
    * :doc:`ptm/atom <compute_ptm_atom>`
+   * :doc:`reaxff/atom (k) <compute_reaxff_atom>`
    * :doc:`rdf <compute_rdf>`
    * :doc:`reduce <compute_reduce>`
    * :doc:`reduce/chunk <compute_reduce_chunk>`

doc/src/compute_reaxff_atom.rst

@@ -0,0 +1,67 @@
+.. index:: fix reaxff/atom
+.. index:: fix reaxff/atom/kk
+
+fix reaxff/atom command
+=======================
+
+Accelerator Variants: *reaxff/atom/kk*
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   compute ID group-ID reaxff/atom attribute args ... keyword value ...
+
+* ID, group-ID are documented in :doc:`compute <compute>` command
+* reaxff/atom = name of this compute command
+* attribute = *pair*
+
+  .. parsed-literal::
+
+       *pair* args = nsub
+         nsub = *n*-instance of a sub-style, if a pair style is used multiple times in a hybrid style
+
+* keyword = *bonds*
+
+  .. parsed-literal::
+
+       *bonds* value = *no* or *yes*
+         *no* = ignore list of local bonds
+         *yes* = include list of local bonds
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   compute 1 all reaxff/atom bonds yes
+
+Description
+"""""""""""
+
+TODO
+
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
+Restrictions
+""""""""""""
+
+The compute reaxff/atom command requires that the :doc:`pair_style reaxff
+<pair_reaxff>` is invoked.  This fix is part of the REAXFF package.  It is only
+enabled if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`pair_style reaxff <pair_reaxff>`
+
+Default
+"""""""
+
+The option defaults are *bonds* = *no*.

doc/src/pair_reaxff.rst

@@ -373,7 +373,8 @@ Related commands
 
 :doc:`pair_coeff <pair_coeff>`, :doc:`fix qeq/reaxff <fix_qeq_reaxff>`,
 :doc:`fix acks2/reaxff <fix_acks2_reaxff>`, :doc:`fix reaxff/bonds <fix_reaxff_bonds>`,
-:doc:`fix reaxff/species <fix_reaxff_species>`
+:doc:`fix reaxff/species <fix_reaxff_species>`,
+:doc:`compute reaxff/atom <compute_reaxff_atom>`
 
 Default
 """""""