mirror of https://github.com/lammps/lammps.git
set pending version info in docs to 3Nov2022
This commit is contained in:
Axel Kohlmeyer
parent
6d7a1e0635
commit
2d3e5e9930
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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>`
|
||||
|
|
|
|||
|
|
@ -177,7 +177,7 @@ 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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
*
|
||||
|
|
|
|||
Loading…
Reference in New Issue