update version tag placeholders for added, removed, or changed functionality

This commit is contained in:
Axel Kohlmeyer
2022-12-19 22:11:06 -05:00
parent fd41ea9eae
commit 2e6b975878
14 changed files with 31 additions and 31 deletions

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@ -23,7 +23,7 @@ Please refer to the :doc:`chunk HOWTO <Howto_chunk>` section for an overview.
Box command
-----------
.. deprecated:: TBD
.. deprecated:: 22Dec2022
The *box* command has been removed and the LAMMPS code changed so it won't
be needed. If present, LAMMPS will ignore the command and print a warning.
@ -31,7 +31,7 @@ be needed. If present, LAMMPS will ignore the command and print a warning.
Reset_ids, reset_atom_ids, reset_mol_ids commands
-------------------------------------------------
.. deprecated:: TBD
.. deprecated:: 22Dec2022
The *reset_ids*, *reset_atom_ids*, and *reset_mol_ids* commands have
been folded into the :doc:`reset_atoms <reset_atoms>` command. If

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@ -1,7 +1,7 @@
Use of distributed grids within style classes
---------------------------------------------
.. versionadded:: TBD
.. versionadded:: 22Dec2022
The LAMMPS source code includes two classes which facilitate the
creation and use of distributed grids. These are the Grid2d and

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@ -1525,7 +1525,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Gather the named per-atom, per-atom fix, per-atom compute, or fix
property/atom-based entities from all processes, in order by atom ID.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This subroutine gathers data from all processes and stores them in a
one-dimensional allocatable array. The array *data* will be
@ -1567,7 +1567,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Gather the named per-atom, per-atom fix, per-atom compute, or fix
property/atom-based entities from all processes, unordered.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This subroutine gathers data for all atoms and stores them in a
one-dimensional allocatable array. The data will be a
@ -1613,7 +1613,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Gather the named per-atom, per-atom fix, per-atom compute, or fix
property/atom-based entities from all processes for a subset of atoms.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This subroutine gathers data for the requested atom IDs and stores them in a
one-dimensional allocatable array. The data will be ordered by atom ID, but
@ -1661,7 +1661,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
per-atom, per-atom fix, per-atom compute, or fix property/atom-based entity
in *data* to all processes.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This subroutine takes data stored in a one-dimensional array supplied by the
user and scatters them to all atoms on all processes. The data must be
@ -1694,7 +1694,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
per-atom, per-atom fix, per-atom compute, or fix property/atom-based
entities in *data* from a subset of atoms to all processes.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This subroutine takes data stored in a one-dimensional array supplied by the
user and scatters them to a subset of atoms on all processes. The array
@ -2381,7 +2381,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the callback function for a :doc:`fix external <fix_external>` instance
with the given ID.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
Fix :doc:`external <fix_external>` allows programs that are running LAMMPS
through its library interface to modify certain LAMMPS properties on
@ -2497,7 +2497,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Get pointer to the force array storage in a fix external instance with the
given ID.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
Fix :doc:`external <fix_external>` allows programs that are running LAMMPS
through its library interfaces to add or modify certain LAMMPS properties on
@ -2541,7 +2541,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the global energy contribution for a :doc:`fix external <fix_external>`
instance with the given ID.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This is a companion function to :f:func:`set_fix_external_callback`
and :f:func:`fix_external_get_force` that also sets the contribution to the
@ -2569,7 +2569,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the global virial contribution for a fix external instance with the
given ID.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This is a companion function to :f:subr:`set_fix_external_callback`
and :f:func:`fix_external_get_force` to set the contribution to the global
@ -2601,7 +2601,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the per-atom energy contribution for a fix external instance with the
given ID.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This is a companion function to :f:subr:`set_fix_external_callback` to set
the per-atom energy contribution due to the fix from the external program as
@ -2636,7 +2636,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
part of the callback function. For this to work, the LAMMPS object must be
passed as the *caller* argument when registering the callback function.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
.. note::
@ -2666,7 +2666,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the vector length for a global vector stored with fix external for
analysis.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This is a companion function to :f:subr:`set_fix_external_callback` and
:f:func:`fix_external_get_force` to set the length of a global vector of
@ -2693,7 +2693,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Store a global vector value for a fix external instance with the given ID.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This is a companion function to :f:subr:`set_fix_external_callback` and
:f:func:`fix_external_get_force` to set the values of a global vector of

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@ -1,7 +1,7 @@
Distributed grids
=================
.. versionadded:: TBD
.. versionadded:: 22Dec2022
LAMMPS has internal capabilities to create uniformly spaced grids
which overlay the simulation domain. For 2d and 3d simulations these

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@ -1816,7 +1816,7 @@ fitting the potentials natively in LAMMPS.
Ngoc Cuong Nguyen (MIT), Andrew Rohskopf (Sandia)
.. versionadded:: TBD
.. versionadded:: 22Dec2022
**Install:**

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@ -1164,7 +1164,7 @@ For illustration purposes below is a part of the Tcl example script.
tabulate tool
--------------
.. versionadded:: TBD
.. versionadded:: 22Dec2022
The ``tabulate`` folder contains Python scripts scripts to generate tabulated
potential files for LAMMPS. The bulk of the code is in the ``tabulate`` module

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@ -346,7 +346,7 @@ so atom attributes will include effects due to fixes that are applied
during the timestep. An explanation of the possible dump custom
attributes is given below.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
For style *grid* the extent of the Nx by Ny by Nz grid that overlays
the simulation domain is output with each snapshot:
@ -450,7 +450,7 @@ from using the (numerical) atom type to an element name (or some other
label). This will help many visualization programs to guess bonds and
colors.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
The *grid/vtk* style writes VTK files for grid data on a regular
rectilinear grid. Its content is conceptually similar to that of the

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@ -23,7 +23,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 22Dec2022
Fit a machine-learning interatomic potential (ML-IAP) based on proper
orthogonal descriptors (POD). Two input files are required for this

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@ -520,7 +520,7 @@ example, the molecule fragment could consist of only the backbone
atoms of a polymer chain. This constraint can be used to enforce a
specific relative position and orientation between reacting molecules.
.. versionchanged:: TBD
.. versionchanged:: 22Dec2022
The constraint of type "custom" has the following syntax:
@ -637,7 +637,7 @@ eligible reaction only occurs if the random number is less than the
fraction. Up to :math:`N` reactions are permitted to occur, as optionally
specified by the *max_rxn* keyword.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
The *rate_limit* keyword can enforce an upper limit on the overall
rate of the reaction. The number of reaction occurrences is limited to
@ -664,7 +664,7 @@ charges are updated to those specified by the post-reaction template
fragment defined in the pre-reaction molecule template. In this case,
only the atomic charges of atoms in the molecule fragment are updated.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
The *rescale_charges* keyword can be used to ensure the total charge
of the system does not change as reactions occur. When the argument is

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@ -125,7 +125,7 @@ usually modelled as a Gaussian distribution to make the charge-charge
interaction matrix invertible (:ref:`Gingrich <Gingrich>`). The keyword
*eta* specifies the distribution's width in units of inverse length.
.. versionadded:: TBD
.. versionadded:: 22Dec2022
Three algorithms are available to minimize the energy, varying in how
matrices are pre-calculated before a run to provide computational
@ -234,7 +234,7 @@ issue an error with any other number of electrodes. This keyword
requires electroneutrality to be imposed (*symm on*) and will issue an
error otherwise.
.. versionchanged:: TBD
.. versionchanged:: 22Dec2022
For all versions of the fix, the keyword-value *etypes on* enables
type-based optimized neighbor lists. With this feature enabled, LAMMPS

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@ -44,7 +44,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 22Dec2022
This command allows to carry out parallel hybrid molecular
dynamics/Monte Carlo (MD/MC) simulations using the algorithms described

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@ -21,7 +21,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 22Dec2022
Pair style *pod* defines the proper orthogonal descriptor (POD)
potential :ref:`(Nguyen) <Nguyen20221>`. The mathematical definition of

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@ -129,7 +129,7 @@ The first argument of the *python* command is either the *source*
keyword or the name of a Python function. This defines the mode
of the python command.
.. versionchanged:: TBD
.. versionchanged:: 22Dec2022
If the *source* keyword is used, it is followed by either a file name or
the *here* keyword. No other keywords can be used. The *here* keyword

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@ -63,7 +63,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 22Dec2022
The *reset_atoms* command resets the values of a specified atom
property. In contrast to the set command, it does this in a