Merge branch 'mliap' of github.com:athomps/lammps into mliap

doc/src/Commands_pair.rst

@@ -183,6 +183,7 @@ OPT.
    * :doc:`mesont/tpm <pair_mesont_tpm>`
    * :doc:`mgpt <pair_mgpt>`
    * :doc:`mie/cut (g) <pair_mie>`
+   * :doc:`mliap <pair_mliap>`
    * :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`
    * :doc:`momb <pair_momb>`
    * :doc:`morse (gkot) <pair_morse>`

doc/src/Packages_details.rst

@@ -44,6 +44,7 @@ page gives those details.
    * :ref:`MC <PKG-MC>`
    * :ref:`MESSAGE <PKG-MESSAGE>`
    * :ref:`MISC <PKG-MISC>`
+   * :ref:`MLIAP <PKG-MLIAP>`
    * :ref:`MOLECULE <PKG-MOLECULE>`
    * :ref:`MPIIO <PKG-MPIIO>`
    * :ref:`MSCG <PKG-MSCG>`
@@ -652,6 +653,25 @@ listing, "ls src/MISC", to see the list of commands.
 
 ----------
 
+.. _PKG-MLIAP:
+
+MLIAP package
+------------
+
+**Contents:**
+
+A general interface for machine-learning interatomic potentials.
+
+**Author:** Aidan Thompson (Sandia).
+
+**Supporting info:**
+
+* src/MLIAP: filenames -> commands
+* :doc:`pair_style mliap <pair_mliap>`
+* examples/mliap
+
+----------
+
 .. _PKG-MOLECULE:
 
 MOLECULE package

doc/src/Packages_standard.rst

@@ -59,6 +59,8 @@ package:
 +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`MISC <PKG-MISC>`           | miscellaneous single-file commands   | n/a                                                | no                                                   | no      |
 +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
+| :ref:`MLIAP <PKG-MLIAP>`         | multiple machine learning potentials | :doc:`pair_style mliap <pair_mliap>`               | mliap                                                | no      |
++----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`MOLECULE <PKG-MOLECULE>`   | molecular system force fields        | :doc:`Howto bioFF <Howto_bioFF>`                   | peptide                                              | no      |
 +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`MPIIO <PKG-MPIIO>`         | MPI parallel I/O dump and restart    | :doc:`dump <dump>`                                 | n/a                                                  | no      |

doc/src/compute_sna_atom.rst

@@ -431,7 +431,6 @@ available at `arXiv:1409.3880 <http://arxiv.org/abs/1409.3880>`_
 
 **(Varshalovich)** Varshalovich, Moskalev, Khersonskii, Quantum Theory
 of Angular Momentum, World Scientific, Singapore (1987).
-.. _Varshalovich1987:
 
 .. _Mason2009:
 

doc/src/pair_style.rst

@@ -291,6 +291,7 @@ accelerated styles exist.
 * :doc:`smd/tri_surface <pair_smd_triangulated_surface>` -
 * :doc:`smd/ulsph <pair_smd_ulsph>` -
 * :doc:`smtbq <pair_smtbq>` -
+* :doc:`mliap <pair_mliap>` - Multiple styles of machine-learning potential
 * :doc:`snap <pair_snap>` - SNAP quantum-accurate potential
 * :doc:`soft <pair_soft>` - Soft (cosine) potential
 * :doc:`sph/heatconduction <pair_sph_heatconduction>` -