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Merge pull request #3511 from akohlmey/next_patch_release

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Step version strings for the next patch release
This commit is contained in:
Axel Kohlmeyer
2022-11-03 11:53:08 -04:00
committed by GitHub
parent 10d3b1a875 2d3e5e9930
commit 9cbc77f41c
8 changed files with 62 additions and 62 deletions
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doc/lammps.1
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@ -1,7 +1,7 @@
.TH LAMMPS "1" "15 September 2022" "2022-9-15"
.TH LAMMPS "1" "3 November 2022" "2022-11-3"
.SH NAME
.B LAMMPS
\- Molecular Dynamics Simulator. Version 15 September 2022
\- Molecular Dynamics Simulator. Version 3 November 2022
.SH SYNOPSIS
.B lmp

104
doc/src/Fortran.rst
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@ -461,7 +461,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This method is a wrapper around the :cpp:func:`lammps_error` function and
will dispatch an error through the LAMMPS Error class.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p error_type: constant to select which Error class function to call
:ptype error_type: integer(c_int)
@ -531,7 +531,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function will call :cpp:func:`lammps_get_thermo` and return the value
of the corresponding thermodynamic keyword.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p character(len=\*) name: string with the name of the thermo keyword
:to: :cpp:func:`lammps_get_thermo`
@ -547,7 +547,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
as integers, but should be declared as ``LOGICAL`` variables when
calling from Fortran.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:o real(c_double) boxlo [dimension(3),optional]: vector in which to store
lower-bounds of simulation box
@ -586,7 +586,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This subroutine will call :cpp:func:`lammps_reset_box`. All parameters
are required.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p real(c_double) boxlo [dimension(3)]: vector of three doubles containing
the lower box boundary
@ -604,7 +604,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This subroutine will call :cpp:func:`lammps_memory_usage` and store the
result in the three-element array *meminfo*.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p real(c_double) meminfo [dimension(3)]: vector of three doubles in which
to store memory usage data
@ -617,7 +617,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function returns a Fortran representation of the LAMMPS "world"
communicator.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:to: :cpp:func:`lammps_get_mpi_comm`
:r comm: Fortran integer equivalent to the MPI communicator LAMMPS is
@ -657,7 +657,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Query LAMMPS about global settings. See the documentation for the
:cpp:func:`lammps_extract_setting` function from the C library.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p character(len=\*) keyword: string containing the name of the thermo keyword
:to: :cpp:func:`lammps_extract_setting`
@ -672,7 +672,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
either a string or a pointer to internal global LAMMPS data,
depending on the data requested through *name*.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
Note that this function actually does not return a value, but rather
associates the pointer on the left side of the assignment to point to
@ -766,7 +766,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
LAMMPS data tied to the :cpp:class:`Atom` class, depending on the data
requested through *name*.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
Note that this function actually does not return a pointer, but rather
associates the pointer on the left side of the assignment to point
@ -881,7 +881,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
required to specify which set of data is to be returned through the
*style* and *type* variables.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
Note that this function actually does not return a value, but rather
associates the pointer on the left side of the assignment to point to
@ -993,7 +993,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
which set of data is to be returned through the *style* and *type*
variables.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
Global data are calculated at the time they are requested and are only
available element-by-element. As such, the user is expected to provide
@ -1188,7 +1188,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
for *atom* style variables and is ignored otherwise. If *group* is absent
for *atom*-style variables, the group is assumed to be "all".
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function returns the values of the variables, not pointers to them.
Vectors pointing to *atom*-style variables should be of type
@ -1247,7 +1247,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
vector *data*. The vector *data* will be ordered by atom
ID, which requires consecutive atom IDs (1 to *natoms*).
.. versionadded:: TBD
.. versionadded:: 3Nov2022
If you need a similar array but have non-consecutive atom IDs, see
:f:func:`gather_atoms_concat`; for a similar array but for a subset
@ -1298,7 +1298,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
named atom-based entity for all atoms on all processors and return it in the
vector *data*.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The vector *data* will not be ordered by atom ID, and there is no
restriction on the IDs being consecutive. If you need the IDs, you can do
@ -1327,7 +1327,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
named atom-based entity for the atoms in the array *ids* from all processors
and return it in the vector *data*.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This subroutine gathers data for the requested atom IDs and stores them in a
one-dimensional array allocated by the user. The data will be ordered by
@ -1362,7 +1362,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function calls :cpp:func:`lammps_scatter_atoms` to scatter the named
atom-based entities in *data* to all processors.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This subroutine takes data stored in a one-dimensional array supplied by the
user and scatters them to all atoms on all processors. The data must be
@ -1392,7 +1392,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function calls :cpp:func:`lammps_scatter_atoms_subset` to scatter the
named atom-based entities in *data* to all processors.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This subroutine takes data stored in a one-dimensional array supplied by the
user and scatters them to a subset of atoms on all processors. The array
@ -1424,7 +1424,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Gather type and constituent atom information for all bonds.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function copies the list of all bonds into an allocated array.
The array will be filled with (bond type, bond atom 1, bond atom 2) for each
@ -1471,7 +1471,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
from a given list of coordinates and a list of atom types. Additionally,
the atom IDs, velocities, and image flags may be provided.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p integer(c_int) type [dimension(N)]: vector of :math:`N` atom types
(required/see note below)
@ -1521,7 +1521,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Find index of a neighbor list requested by a pair style.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function determines which of the available neighbor lists for pair
styles matches the given conditions. It first matches the style name.
@ -1557,7 +1557,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Find index of a neighbor list requested by a fix.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The neighbor list request from a fix is identified by the fix ID and the
request ID. The request ID is typically zero, but will be :math:`>0` for
@ -1576,7 +1576,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Find index of a neighbor list requested by a compute.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The neighbor list request from a compute is identified by the compute ID and
the request ID. The request ID is typically zero, but will be :math:`> 0`
@ -1595,7 +1595,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Return the number of entries in the neighbor list with the given index.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p integer(c_int) idx: neighbor list index
:to: :cpp:func:`lammps_neighlist_num_elements`
@ -1621,7 +1621,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function can be used to retrieve detailed information about the hosting
operating system and compiler/runtime environment.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
A suitable buffer has to be provided. The assembled text will be truncated
so as not to overflow this buffer. The string is typically a few hundred
@ -1638,7 +1638,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function is used to query whether LAMMPS was compiled with a real MPI
library or in serial.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:to: :cpp:func:`lammps_config_has_mpi_support`
:r has_mpi: ``.FALSE.`` when compiled with STUBS, ``.TRUE.`` if
@ -1652,7 +1652,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check if the LAMMPS library supports reading or writing compressed
files via a pipe to gzip or similar compression programs.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
Several LAMMPS commands (e.g., :doc:`read_data`, :doc:`write_data`,
:doc:`dump styles atom, custom, and xyz <dump>`) support reading and writing
@ -1671,7 +1671,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check if the LAMMPS library supports writing PNG format images.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The LAMMPS :doc:`dump style image <dump_image>` supports writing multiple
image file formats. Most of them, however, need support from an external
@ -1690,7 +1690,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check if the LAMMPS library supports writing JPEG format images.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The LAMMPS :doc:`dump style image <dump_image>` supports writing multiple
image file formats. Most of them, however, need support from an external
@ -1709,7 +1709,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check if the LAMMPS library supports creating movie files via a pipe to
ffmpeg.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The LAMMPS :doc:`dump style movie <dump_image>` supports generating movies
from images on-the-fly via creating a pipe to the
@ -1728,7 +1728,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check whether LAMMPS errors will throw C++ exceptions.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
In case of an error, LAMMPS will either abort or throw a C++ exception.
The latter has to be :ref:`enabled at compile time <exceptions>`.
@ -1754,7 +1754,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check whether a specific package has been included in LAMMPS
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function checks whether the LAMMPS library in use includes the specific
:doc:`LAMMPS package <Packages>` provided as argument.
@ -1769,7 +1769,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Count the number of installed packages in the LAMMPS library.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function counts how many :doc:`LAMMPS packages <Packages>` are
included in the LAMMPS library in use. It directly calls the C library
@ -1785,7 +1785,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Get the name of a package in the list of installed packages in the LAMMPS
library.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This subroutine copies the name of the package with the index *idx* into the
provided string *buffer*. If the name of the package exceeds the length of
@ -1804,7 +1804,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Obtain a list of the names of enabled packages in the LAMMPS shared library
and store it in *package*.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function is analogous to the :py:func`installed_packages` function in
the Python API. The optional argument *length* sets the length of each
@ -1826,7 +1826,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
availability of compile time settings of included
:doc:`accelerator packages <Speed_packages>` in LAMMPS.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
Supported packages names are "GPU", "KOKKOS", "INTEL", and "OPENMP".
Supported categories are "api" with possible settings "cuda", "hip", "phi",
@ -1849,7 +1849,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Checks for the presence of a viable GPU package device.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function calls :cpp:func:`lammps_has_gpu_device`, which checks at
runtime whether an accelerator device is present that can be used with the
@ -1869,7 +1869,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Get GPU package device information.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
Calls :cpp:func:`lammps_get_gpu_device_info` to retrieve detailed
information about any accelerator devices that are viable for use with the
@ -1891,7 +1891,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check whether a specific style has been included in LAMMPS.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function calls :cpp:func:`lammps_has_style` to check whether the
LAMMPS library in use includes the specific style *name* associated with a
@ -1910,7 +1910,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Count the number of styles of *category* in the LAMMPS library.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function counts how many styles in the provided *category* are
included in the LAMMPS library currently in use. Please see
@ -1927,7 +1927,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Look up the name of a style by index in the list of styles of a given
category in the LAMMPS library.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function calls :cpp:func:`lammps_style_name` and copies the name of
the *category* style with index *idx* into the provided string *buffer*.
@ -1951,7 +1951,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
the given *name* exists. Valid categories are: *compute*\ , *dump*\ ,
*fix*\ , *group*\ , *molecule*\ , *region*\ , and *variable*\ .
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p character(len=\*) category: category of the ID
:p character(len=\*) name: name of the ID
@ -1967,7 +1967,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
the current LAMMPS instance. Please see :f:func:`has_id` for a list of
valid categories.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p character(len=\*) category: category of the ID
:to: :cpp:func:`lammps_id_count`
@ -1980,7 +1980,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Look up the name of an ID by index in the list of IDs of a given category.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function copies the name of the *category* ID with the index *idx* into
the provided string *buffer*\ . The length of the buffer must be long
@ -2003,7 +2003,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function counts the number of loaded plugins.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:to: :cpp:func:`lammps_plugin_count`
:r n: number of loaded plugins
@ -2015,7 +2015,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Look up the style and name of a plugin by its index in the list of plugins.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function copies the name of the *style* plugin with the index *idx*
into the provided C-style string buffer. The length of the buffer must be
@ -2038,7 +2038,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Encodes three integer image flags into a single imageint.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function performs the bit-shift, addition, and bit-wise OR operations
necessary to combine the values of three integers representing the image
@ -2086,7 +2086,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
operations to decode it and stores the resulting three integers into the
array *flags*.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:p integer(kind=\*) image: encoded image flag. \*The ``KIND`` parameter is
either ``c_int`` or, if LAMMPS was compiled with ``-DLAMMPS_BIGBIG``,
@ -2102,7 +2102,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
output to be written to screen and logfile. This can simplify capturing
output from LAMMPS library calls.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
:to: :cpp:func:`lammps_flush_buffers`
@ -2112,7 +2112,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check if LAMMPS is currently inside a run or minimization.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function can be used from signal handlers or multi-threaded
applications to determine if the LAMMPS instance is currently active.
@ -2127,7 +2127,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Force a timeout to stop an ongoing run cleanly.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function can be used from signal handlers or multi-threaded
applications to cleanly terminate an ongoing run.
@ -2140,7 +2140,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Check if there is a (new) error message available.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function can be used to query if an error inside of LAMMPS
has thrown a :ref:`C++ exception <exceptions>`.
@ -2163,7 +2163,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Copy the last error message into the provided buffer.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
This function can be used to retrieve the error message that was set
in the event of an error inside of LAMMPS that resulted in a

2
doc/src/pair_amoeba.rst
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@ -156,7 +156,7 @@ settings.
----------
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The *amoeba* and *hippo* pair styles support extraction of two per-atom
quantities by the :doc:`fix pair <fix_pair>` command. This allows the

2
doc/src/pair_eam.rst
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@ -440,7 +440,7 @@ identical to the FS EAM files (see above).
----------
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The *eam*, *eam/alloy*, *eam/fs*, and *eam/he* pair styles support
extraction of two per-atom quantities by the :doc:`fix pair <fix_pair>`

2
doc/src/pair_mliap.rst
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@ -180,7 +180,7 @@ to specify the path for these *model* and *descriptor* files.
larger systems since their size depends on the total number of
neighbors per MPI process.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The *unified* keyword is followed by an argument specifying the
filename containing the serialized unified Python object and the "ghostneigh" toggle

2
doc/src/pair_ylz.rst
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@ -25,7 +25,7 @@ Examples
Description
"""""""""""
.. versionadded:: TBD
.. versionadded:: 3Nov2022
The *ylz* (Yuan-Li-Zhang) style computes an anisotropic interaction
between pairs of coarse-grained particles considering the relative

6
src/library.cpp
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@ -435,7 +435,7 @@ of constants from :cpp:enum:`_LMP_ERROR_CONST`. If the value does not
match any valid combination of constants a warning is printed and the
function returns.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
\endverbatim
*
@ -2188,7 +2188,7 @@ with the specified name. See :cpp:enum:`_LMP_VAR_CONST` for valid values.
Callers of :cpp:func:`lammps_extract_variable` can use this information to
decide how to cast the ``void *`` pointer and access the data.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
\endverbatim
*
@ -5865,7 +5865,7 @@ This function is used by the ML-IAP python code (mliappy) to verify
the API version of the embedded python interpreter of the PYTHON
package. It returns -1 if the PYTHON package is not enabled.
.. versionadded:: TBD
.. versionadded:: 3Nov2022
\endverbatim
*

2
src/version.h
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@ -1 +1 @@
#define LAMMPS_VERSION "15 Sep 2022"
#define LAMMPS_VERSION "3 Nov 2022"