add some more versionadded tags, now mostly complete for 2022
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@ -134,6 +134,8 @@ commands to write and read data using the ADIOS library.
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**Authors:** Norbert Podhorszki (ORNL) from the ADIOS developer team.
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.. versionadded:: 28Feb2019
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**Install:**
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This package has :ref:`specific installation instructions <adios>` on the :doc:`Build extras <Build_extras>` page.
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@ -364,6 +366,8 @@ and also support self-propelled particles.
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**Authors:** Sam Cameron (University of Bristol),
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Stefan Paquay (while at Brandeis University) (initial version of fix propel/self)
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.. versionadded:: 14May2021
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Example inputs are in the examples/PACKAGES/brownian folder.
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----------
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@ -592,6 +596,8 @@ To use this package, also the :ref:`KSPACE <PKG-KSPACE>` and
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**Author:** Trung Nguyen and Monica Olvera de la Cruz (Northwestern U)
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.. versionadded:: 2Jul2021
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**Supporting info:**
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* src/DIELECTRIC: filenames -> commands
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@ -1512,6 +1518,8 @@ workflows via the `MolSSI Driver Interface
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**Author:** Taylor Barnes - MolSSI, taylor.a.barnes at gmail.com
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.. versionadded:: 14May2021
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**Install:**
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This package has :ref:`specific installation instructions <mdi>` on
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@ -1596,6 +1604,8 @@ of Alabama), Leonid V. Zhigilei (University of Virginia)
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**Author of the *mesocnt* styles:**
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Philipp Kloza (U Cambridge)
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.. versionadded:: 15Jun2020
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**Supporting info:**
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* src/MESONT: filenames -> commands
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@ -1688,6 +1698,8 @@ compiled on your system.
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**Author:** Andreas Singraber
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.. versionadded:: 27May2021
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**Install:**
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This package has :ref:`specific installation instructions <ml-hdnnp>` on the
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@ -1722,6 +1734,10 @@ must be installed.
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**Author:** Aidan Thompson (Sandia), Nicholas Lubbers (LANL).
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.. versionadded:: 30Jun2020
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.. versionadded:: 30Jun2020
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**Supporting info:**
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* src/ML-IAP: filenames -> commands
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@ -1766,6 +1782,8 @@ Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1.
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^4: University of British Columbia, Vancouver, BC, Canada
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.. versionadded:: 14May2021
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**Install:**
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This package has :ref:`specific installation instructions <ml-pace>` on the
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@ -1829,6 +1847,8 @@ of a neural network.
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This package was written by Christopher Barrett
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with contributions by Doyl Dickel, Mississippi State University.
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.. versionadded:: 27May2021
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**Supporting info:**
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* src/ML-RANN: filenames -> commands
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@ -2264,6 +2284,8 @@ try to load the contained plugins automatically at start-up.
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**Authors:** Axel Kohlmeyer (Temple U)
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.. versionadded:: 8Apr2021
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**Supporting info:**
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* src/PLUGIN: filenames -> commands
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@ -2907,6 +2929,8 @@ which discuss the `QuickFF <quickff_>`_ methodology.
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**Author:** Steven Vandenbrande.
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.. versionadded:: 1Feb2019
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**Supporting info:**
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* src/YAFF/README
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@ -35,6 +35,8 @@ Examples
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Description
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"""""""""""
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.. versionadded:: 7Jan2022
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Define a computation that calculates the local mass density and
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temperature for each atom based on its neighbors inside a spherical
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cutoff. If an atom has :math:`M` neighbors, then its local mass density is
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@ -34,6 +34,8 @@ Examples
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Description
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"""""""""""
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.. versionadded:: 4May2022
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Define a computation that calculates the change in the free energy due
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to a test-area (TA) perturbation :ref:`(Gloor) <Gloor>`. The test-area
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approach can be used to determine the interfacial tension of the system
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@ -189,6 +189,10 @@ to the area of that triangle.
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beneficial to exclude computing interactions between the created
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particles using :doc:`neigh_modify exclude <neigh_modify>`.
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.. versionchanged:: 2Jun2022
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The *porosity* style has been renamed to *random* with added functionality.
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For the *random* style, *N* particles are added to the system at
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randomly generated coordinates, which can be useful for generating an
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amorphous system. The particles are created one by one using the
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@ -116,6 +116,8 @@ must be in both the specified group and region. If *group-ID* = all,
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there is effectively no group criterion. If *region-ID* is specified
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as NULL, no region criterion is imposed.
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.. versionadded:: 4May2022
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For style *variable*, all atoms for which the atom-style variable with
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the given name evaluates to non-zero will be deleted. Additional atoms
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can be deleted if they are in a molecule for which one or more atoms
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@ -319,6 +319,8 @@ with fix_adapt are
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----------
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.. versionadded:: 4May2022
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The *angle* keyword uses the specified variable to change the value of
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an angle coefficient over time, very similar to how the *pair* keyword
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operates. The only difference is that now an angle coefficient for a
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@ -43,6 +43,8 @@ Examples
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Description
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"""""""""""
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.. versionadded:: 3Aug2022
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This command enables LAMMPS to act as a client with another server
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code that will compute the total energy, per-atom forces, and total
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virial for atom conformations and simulation box size/shapes that
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@ -25,6 +25,8 @@ Examples
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Description
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"""""""""""
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.. versionadded:: 17Feb2022
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Calculate the virial stress tensor through a finite difference calculation of
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energy versus strain. These values can be compared to the analytic virial
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tensor computed by pair styles, bond styles, etc. This can be useful for
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@ -27,6 +27,8 @@ Examples
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Description
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"""""""""""
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.. versionadded:: 17Feb2022
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Style *harmonic/cut* computes pairwise repulsive-only harmonic interactions with the formula
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.. math::
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@ -32,6 +32,8 @@ Examples
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Description
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"""""""""""
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.. versionadded:: 17Feb2022
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The *ilp/tmd* style computes the registry-dependent interlayer
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potential (ILP) potential for transition metal dichalcogenides (TMD)
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as described in :ref:`(Ouyang7) <Ouyang7>`.
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@ -55,6 +55,8 @@ useful to know the gradient or derivative of energy, force, and stress
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w.r.t. model parameters. This information can be accessed using the
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related :doc:`compute mliap <compute_mliap>` command.
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.. versionadded:: 2Jun2022
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The descriptor style *so3* is a descriptor that is derived from the
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the smooth SO(3) power spectrum with the explicit inclusion of a radial
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basis :ref:`(Bartok) <Bartok2013>` and :ref:`(Zagaceta) <Zagaceta2020>`.
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@ -32,6 +32,8 @@ Examples
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Description
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"""""""""""
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.. versionadded:: 17Feb2022
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The *saip/metal* style computes the registry-dependent interlayer
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potential (ILP) potential for hetero-junctions formed with hexagonal
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2D materials and metal surfaces, as described in :ref:`(Ouyang6) <Ouyang6>`.
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@ -59,6 +59,8 @@ The *clear* command will unload all currently loaded plugins.
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.. admonition:: Automatic loading of plugins
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:class: note
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.. versionadded:: 4May2022
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When the environment variable ``LAMMPS_PLUGIN_PATH`` is set, then
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LAMMPS will search the directory (or directories) listed in this path
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for files with names that end in ``plugin.so``
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@ -162,6 +162,8 @@ Thus the third example above specifies a cylinder with its axis in the
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y-direction located at x = 2.0 and z = 3.0, with a radius of 5.0, and
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extending in the y-direction from -5.0 to the upper box boundary.
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.. versionadded:: 4May2022
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For style *ellipsoid*, an axis-aligned ellipsoid is defined. The
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ellipsoid has its center at (x,y,z) and is defined by 3 axis-aligned
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vectors given by A = (a,0,0); B = (0,b,0); C = (0,0,c). Note that
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