diff --git a/doc/lammps.1 b/doc/lammps.1 index 100ea9b663..0c7c9a0354 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "21 November 2023" "2023-11-21" +.TH LAMMPS "1" "7 February 2024" "2024-02-07" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 21 November 2023 +\- Molecular Dynamics Simulator. Version 7 February 2024 .SH SYNOPSIS .B lmp diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index a9a9eb25bf..34100871ce 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -44,7 +44,7 @@ require use of an FFT library to compute 1d FFTs. The KISS FFT library is included with LAMMPS, but other libraries can be faster. LAMMPS can use them if they are available on your system. -.. versionadded:: TBD +.. versionadded:: 7Feb2024 Alternatively, LAMMPS can use the `heFFTe `_ library for the MPI diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 98a52fc2d7..0ade07af64 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -129,7 +129,7 @@ USER-REAXC. USER-REAXC package ------------------ -.. deprecated:: TBD +.. deprecated:: 7Feb2024 The USER-REAXC package has been renamed to :ref:`REAXFF `. In the process also the pair style and related fixes were renamed to use diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index c8d153b2e3..64fca57a02 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -1402,7 +1402,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type Set the value of a string-style variable. - .. deprecated:: TBD + .. deprecated:: 7Feb2024 This function assigns a new value from the string *str* to the string-style variable *name*\ . If *name* does not exist or is not a string-style @@ -1423,7 +1423,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type Set the value of a string-style variable. - .. versionadded:: TBD + .. versionadded:: 7Feb2024 This function assigns a new value from the string *str* to the string-style variable *name*\ . If *name* does not exist or is not a string-style @@ -1439,7 +1439,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type Set the value of a internal-style variable. - .. versionadded:: TBD + .. versionadded:: 7Feb2024 This function assigns a new value from the floating-point number *val* to the internal-style variable *name*\ . If *name* does not exist or is not diff --git a/doc/src/angle_lepton.rst b/doc/src/angle_lepton.rst index 22873f5765..e03e5cf456 100644 --- a/doc/src/angle_lepton.rst +++ b/doc/src/angle_lepton.rst @@ -51,7 +51,7 @@ angle coefficient. For example `"200.0*theta^2"` represents a U_{angle,i} = K (\theta_i - \theta_0)^2 = K \theta^2 \qquad \theta = \theta_i - \theta_0 -.. versionchanged:: TBD +.. versionchanged:: 7Feb2024 By default the potential energy U is shifted so that the value U is 0.0 for $theta = theta_0$. This is equivalent to using the optional keyword diff --git a/doc/src/bond_lepton.rst b/doc/src/bond_lepton.rst index 9429535af8..5425b8695c 100644 --- a/doc/src/bond_lepton.rst +++ b/doc/src/bond_lepton.rst @@ -50,7 +50,7 @@ constant *K* of 200.0 energy units: U_{bond,i} = K (r_i - r_0)^2 = K r^2 \qquad r = r_i - r_0 -.. versionchanged:: TBD +.. versionchanged:: 7Feb2024 By default the potential energy U is shifted so that he value U is 0.0 for $r = r_0$. This is equivalent to using the optional keyword diff --git a/doc/src/compute_pace.rst b/doc/src/compute_pace.rst index c510319dfc..b18903f554 100644 --- a/doc/src/compute_pace.rst +++ b/doc/src/compute_pace.rst @@ -36,7 +36,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 7Feb2024 This compute calculates a set of quantities related to the atomic cluster expansion (ACE) descriptors of the atoms in a group. ACE diff --git a/doc/src/compute_rattlers_atom.rst b/doc/src/compute_rattlers_atom.rst index cf4e888657..ba14a1fd44 100644 --- a/doc/src/compute_rattlers_atom.rst +++ b/doc/src/compute_rattlers_atom.rst @@ -32,7 +32,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 7Feb2024 Define a compute that identifies rattlers in a system. Rattlers are often identified in granular or glassy packings as under-coordinated atoms that diff --git a/doc/src/compute_reaxff_atom.rst b/doc/src/compute_reaxff_atom.rst index 997ad02e9f..deab29feea 100644 --- a/doc/src/compute_reaxff_atom.rst +++ b/doc/src/compute_reaxff_atom.rst @@ -40,7 +40,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 7Feb2024 Define a computation that extracts bond information computed by the ReaxFF potential specified by :doc:`pair_style reaxff `. diff --git a/doc/src/compute_slcsa_atom.rst b/doc/src/compute_slcsa_atom.rst index 6b2708c4d9..7338b92d59 100644 --- a/doc/src/compute_slcsa_atom.rst +++ b/doc/src/compute_slcsa_atom.rst @@ -32,7 +32,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 7Feb2024 Define a computation that performs the Supervised Learning Crystal Structure Analysis (SL-CSA) from :ref:`(Lafourcade) ` diff --git a/doc/src/fix_nonaffine_displacement.rst b/doc/src/fix_nonaffine_displacement.rst index 363b0a747a..c6dfbc2e49 100644 --- a/doc/src/fix_nonaffine_displacement.rst +++ b/doc/src/fix_nonaffine_displacement.rst @@ -44,7 +44,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 7Feb2024 This fix computes different metrics of the nonaffine displacement of particles. The first metric, *d2min* calculates the :math:`D^2_\mathrm{min}` diff --git a/doc/src/info.rst b/doc/src/info.rst index ac70034c30..b06fa4fc5d 100644 --- a/doc/src/info.rst +++ b/doc/src/info.rst @@ -92,7 +92,7 @@ The *accelerator* category prints out information about compile time settings of included accelerator support for the GPU, KOKKOS, INTEL, and OPENMP packages. -.. versionadded:: TBD +.. versionadded:: 7Feb2024 The *fft* category prints out information about the included 3d-FFT support. This lists the 3d-FFT engine, FFT precision, FFT library diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index e1770ced2a..1fe3f36eaa 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -376,7 +376,7 @@ not listed, the default diameter of each atom in the molecule is 1.0. ---------- -.. versionadded:: TBD +.. versionadded:: 7Feb2024 *Dipoles* section: diff --git a/doc/src/variable.rst b/doc/src/variable.rst index a70ac25836..1cd96543f5 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -706,7 +706,7 @@ library. Ceil() is the smallest integer not less than its argument. Floor() if the largest integer not greater than its argument. Round() is the nearest integer to its argument. -.. versionadded:: TBD +.. versionadded:: 7Feb2024 The ternary(x,y,z) function is the equivalent of the ternary operator (? and :) in C or C++. It takes 3 arguments. The first argument is a @@ -1155,7 +1155,7 @@ variable by using the :doc:`compute property/atom Custom atom properties ---------------------- -.. versionadded:: TBD +.. versionadded:: 7Feb2024 Custom atom properties refer to per-atom integer and floating point vectors or arrays that have been added via the :doc:`fix property/atom diff --git a/python/lammps/core.py b/python/lammps/core.py index f4ba7d398b..28b384d6ba 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1254,7 +1254,7 @@ class lammps(object): def set_variable(self,name,value): """Set a new value for a LAMMPS string style variable - .. deprecated:: TBD + .. deprecated:: 7Feb2024 This is a wrapper around the :cpp:func:`lammps_set_variable` function of the C-library interface. @@ -1278,7 +1278,7 @@ class lammps(object): def set_string_variable(self,name,value): """Set a new value for a LAMMPS string style variable - .. versionadded:: TBD + .. versionadded:: 7Feb2024 This is a wrapper around the :cpp:func:`lammps_set_string_variable` function of the C-library interface. @@ -1302,7 +1302,7 @@ class lammps(object): def set_internal_variable(self,name,value): """Set a new value for a LAMMPS internal style variable - .. versionadded:: TBD + .. versionadded:: 7Feb2024 This is a wrapper around the :cpp:func:`lammps_set_internal_variable` function of the C-library interface. diff --git a/src/library.cpp b/src/library.cpp index bdf315acac..fcf0f6a631 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -2455,7 +2455,7 @@ static int set_variable_deprecated_flag = 1; /** Set the value of a string-style variable. \verbatim embed:rst -.. deprecated:: TBD +.. deprecated:: 7Feb2024 This function assigns a new value from the string str to the string-style variable *name*. This is a way to directly change the @@ -2493,7 +2493,7 @@ int lammps_set_variable(void *handle, const char *name, const char *str) /** Set the value of a string-style variable. \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 7Feb2024 This function assigns a new value from the string str to the string-style variable *name*. This is a way to directly change the @@ -2531,6 +2531,8 @@ int lammps_set_string_variable(void *handle, const char *name, const char *str) * \verbatim embed:rst +.. versionadded:: 7Feb2024 + This function assigns a new value from the floating point number *value* to the internal-style variable *name*. This is a way to directly change the numerical value of such a LAMMPS variable that was previous defined diff --git a/src/version.h b/src/version.h index d1d8472ca6..ee367b68b7 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1 @@ -#define LAMMPS_VERSION "21 Nov 2023" -#define LAMMPS_UPDATE "Development" +#define LAMMPS_VERSION "7 Feb 2024"