diff --git a/doc/lammps.1 b/doc/lammps.1 index e4f0f2a9eb..a9d1e2ce6e 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -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 diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 3535c74362..ec54a594d1 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -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 `) 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 ` 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 ` 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 ` 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 `. @@ -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 ` 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 ` 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 ` 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 `. @@ -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 diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst index 44a14f0f45..f5c0ea14df 100644 --- a/doc/src/pair_amoeba.rst +++ b/doc/src/pair_amoeba.rst @@ -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 ` command. This allows the diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst index a7141c3849..27347b77f0 100644 --- a/doc/src/pair_eam.rst +++ b/doc/src/pair_eam.rst @@ -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 ` diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index b31ffdcea8..fcb9c7881e 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -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 diff --git a/doc/src/pair_ylz.rst b/doc/src/pair_ylz.rst index cb59385579..5c3738f509 100644 --- a/doc/src/pair_ylz.rst +++ b/doc/src/pair_ylz.rst @@ -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 diff --git a/src/library.cpp b/src/library.cpp index 9d7306abe0..a1cc67cfa5 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -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 * diff --git a/src/version.h b/src/version.h index 8f9e5a3941..38f907e4ba 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "15 Sep 2022" +#define LAMMPS_VERSION "3 Nov 2022"