add versionadded/versionchanged markers for features from 15Sep2022 and 3Aug2022

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Axel Kohlmeyer 2022-09-25 03:20:29 -04:00
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commit 64b88f2e13
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7 changed files with 30 additions and 15 deletions

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@ -228,18 +228,20 @@ command:
See section below on output for a detailed explanation of the data
layout in the global array.
.. versionadded:: 3Aug2022
The compute *sna/grid* and *sna/grid/local* commands calculate
bispectrum components for a regular grid of points.
These are calculated from the local density of nearby atoms *i'*
around each grid point, as if there was a central atom *i*
at the grid point. This is useful for characterizing fine-scale
structure in a configuration of atoms, and it is used
in the `MALA package <https://github.com/casus/mala>`_
to build machine-learning surrogates for finite-temperature Kohn-Sham
density functional theory (:ref:`Ellis et al. <Ellis2021>`)
Neighbor atoms not in the group do not contribute to the
bispectrum components of the grid points. The distance cutoff :math:`R_{ii'}`
assumes that *i* has the same type as the neighbor atom *i'*.
bispectrum components for a regular grid of points. These are
calculated from the local density of nearby atoms *i'* around each grid
point, as if there was a central atom *i* at the grid point. This is
useful for characterizing fine-scale structure in a configuration of
atoms, and it is used in the `MALA package
<https://github.com/casus/mala>`_ to build machine-learning surrogates
for finite-temperature Kohn-Sham density functional theory (:ref:`Ellis
et al. <Ellis2021>`) Neighbor atoms not in the group do not contribute
to the bispectrum components of the grid points. The distance cutoff
:math:`R_{ii'}` assumes that *i* has the same type as the neighbor atom
*i'*.
Compute *sna/grid* calculates a global array containing bispectrum
components for a regular grid of points.

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@ -81,6 +81,8 @@ The *coulomb* argument is not yet supported by fix latte (as of Sept
Coulomb potential as an alternative to LATTE performing the
calculation.
.. versionadded:: 15Sep2022
The *exclude* argument allows this fix to work in tandem with another
fix which may decide to delete one or more atoms of molecules. The
specified fixID is the ID of the other fix.

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@ -58,10 +58,13 @@ Description
Apply bond and angle constraints to specified bonds and angles in the
simulation by either the SHAKE or RATTLE algorithms. This typically
enables a longer timestep. The SHAKE or RATTLE algorithms, however, can
*only* be applied during molecular dynamics runs. When this fix is used
during a minimization, the constraints are *approximated* by strong
harmonic restraints.
enables a longer timestep. The SHAKE or RATTLE constraint algorithms,
however, can *only* be applied during molecular dynamics runs.
.. versionchanged:: 15Sep2022
These fixes may still be used during minimization. In that case the
constraints are *approximated* by strong harmonic restraints.
**SHAKE vs RATTLE:**

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@ -284,6 +284,8 @@ the *pair* keyword. Use *no* to disable, or *yes* to enable.
The "pair_modify pair compute/tally" command must be issued
**before** the corresponding compute style is defined.
.. versionadded:: 3Aug2022
The *neigh/trim* keyword controls whether an explicit cutoff is set for
each neighbor list request issued by individual pair sub-styles when
using :doc:`pair hybrid/overlay <pair_hybrid>`. When this keyword is

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@ -132,6 +132,8 @@ at the cutoff distance :math:`r_c`.
----------
.. versionadded:: 3Aug2022
Pair style *srp/react* interfaces the pair style *srp* with the
bond breaking and formation mechanisms provided by fix *bond/break*
and fix *bond/create*, respectively. When using this pair style, whenever a

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@ -130,6 +130,8 @@ terms.
so the inconsistency between potential and force can be neglected in
actual simulations.
.. versionadded:: 3Aug2022
The *threebody* keyword is optional and determines whether or not the
three-body term of the potential is calculated. The default value is
"on" and it is only available for the plain *sw* pair style variants,

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@ -266,6 +266,8 @@ replace properties of the current system. There are various options
for how this is done, determined by the specified fields and optional
keywords.
.. versionchanged:: 3Aug2022
The timestep of the snapshot becomes the current timestep for the
simulation unless the *timestep* keyword is specified with a *no* value
(default setting is *yes*). See the :doc:`reset_timestep <reset_timestep>`