mirror of https://github.com/lammps/lammps.git
add versionadded/versionchanged markers for features from 15Sep2022 and 3Aug2022
This commit is contained in:
parent
b37c145352
commit
64b88f2e13
|
@ -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.
|
||||
|
|
|
@ -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.
|
||||
|
|
|
@ -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:**
|
||||
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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,
|
||||
|
|
|
@ -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>`
|
||||
|
|
Loading…
Reference in New Issue