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update version tags for feature release
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.TH LAMMPS "1" "21 November 2023" "2023-11-21"
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.TH LAMMPS "1" "7 February 2024" "2024-02-07"
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.SH NAME
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.B LAMMPS
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\- Molecular Dynamics Simulator. Version 21 November 2023
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\- Molecular Dynamics Simulator. Version 7 February 2024
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.SH SYNOPSIS
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.B lmp
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@ -44,7 +44,7 @@ require use of an FFT library to compute 1d FFTs. The KISS FFT
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library is included with LAMMPS, but other libraries can be faster.
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LAMMPS can use them if they are available on your system.
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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Alternatively, LAMMPS can use the `heFFTe
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<https://icl-utk-edu.github.io/heffte/>`_ library for the MPI
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@ -129,7 +129,7 @@ USER-REAXC.
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USER-REAXC package
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------------------
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.. deprecated:: TBD
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.. deprecated:: 7Feb2024
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The USER-REAXC package has been renamed to :ref:`REAXFF <PKG-REAXFF>`.
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In the process also the pair style and related fixes were renamed to use
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@ -1402,7 +1402,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
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Set the value of a string-style variable.
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.. deprecated:: TBD
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.. deprecated:: 7Feb2024
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This function assigns a new value from the string *str* to the string-style
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variable *name*\ . If *name* does not exist or is not a string-style
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@ -1423,7 +1423,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
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Set the value of a string-style variable.
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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This function assigns a new value from the string *str* to the string-style
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variable *name*\ . If *name* does not exist or is not a string-style
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@ -1439,7 +1439,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
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Set the value of a internal-style variable.
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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This function assigns a new value from the floating-point number *val* to
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the internal-style variable *name*\ . If *name* does not exist or is not
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@ -51,7 +51,7 @@ angle coefficient. For example `"200.0*theta^2"` represents a
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U_{angle,i} = K (\theta_i - \theta_0)^2 = K \theta^2 \qquad \theta = \theta_i - \theta_0
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.. versionchanged:: TBD
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.. versionchanged:: 7Feb2024
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By default the potential energy U is shifted so that the value U is 0.0
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for $theta = theta_0$. This is equivalent to using the optional keyword
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@ -50,7 +50,7 @@ constant *K* of 200.0 energy units:
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U_{bond,i} = K (r_i - r_0)^2 = K r^2 \qquad r = r_i - r_0
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.. versionchanged:: TBD
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.. versionchanged:: 7Feb2024
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By default the potential energy U is shifted so that he value U is 0.0
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for $r = r_0$. This is equivalent to using the optional keyword
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@ -36,7 +36,7 @@ Examples
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Description
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"""""""""""
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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This compute calculates a set of quantities related to the atomic
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cluster expansion (ACE) descriptors of the atoms in a group. ACE
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@ -32,7 +32,7 @@ Examples
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Description
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"""""""""""
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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Define a compute that identifies rattlers in a system. Rattlers are often
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identified in granular or glassy packings as under-coordinated atoms that
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@ -40,7 +40,7 @@ Examples
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Description
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"""""""""""
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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Define a computation that extracts bond information computed by the ReaxFF
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potential specified by :doc:`pair_style reaxff <pair_reaxff>`.
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@ -32,7 +32,7 @@ Examples
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Description
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"""""""""""
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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Define a computation that performs the Supervised Learning Crystal
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Structure Analysis (SL-CSA) from :ref:`(Lafourcade) <Lafourcade2023_1>`
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@ -44,7 +44,7 @@ Examples
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Description
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"""""""""""
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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This fix computes different metrics of the nonaffine displacement of
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particles. The first metric, *d2min* calculates the :math:`D^2_\mathrm{min}`
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@ -92,7 +92,7 @@ The *accelerator* category prints out information about compile time
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settings of included accelerator support for the GPU, KOKKOS, INTEL,
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and OPENMP packages.
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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The *fft* category prints out information about the included 3d-FFT
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support. This lists the 3d-FFT engine, FFT precision, FFT library
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@ -376,7 +376,7 @@ not listed, the default diameter of each atom in the molecule is 1.0.
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----------
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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*Dipoles* section:
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@ -706,7 +706,7 @@ library. Ceil() is the smallest integer not less than its argument.
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Floor() if the largest integer not greater than its argument. Round()
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is the nearest integer to its argument.
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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The ternary(x,y,z) function is the equivalent of the ternary operator
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(? and :) in C or C++. It takes 3 arguments. The first argument is a
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@ -1155,7 +1155,7 @@ variable by using the :doc:`compute property/atom
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Custom atom properties
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----------------------
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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Custom atom properties refer to per-atom integer and floating point
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vectors or arrays that have been added via the :doc:`fix property/atom
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@ -1254,7 +1254,7 @@ class lammps(object):
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def set_variable(self,name,value):
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"""Set a new value for a LAMMPS string style variable
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.. deprecated:: TBD
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.. deprecated:: 7Feb2024
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This is a wrapper around the :cpp:func:`lammps_set_variable`
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function of the C-library interface.
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def set_string_variable(self,name,value):
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"""Set a new value for a LAMMPS string style variable
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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This is a wrapper around the :cpp:func:`lammps_set_string_variable`
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function of the C-library interface.
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def set_internal_variable(self,name,value):
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"""Set a new value for a LAMMPS internal style variable
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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This is a wrapper around the :cpp:func:`lammps_set_internal_variable`
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function of the C-library interface.
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@ -2455,7 +2455,7 @@ static int set_variable_deprecated_flag = 1;
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/** Set the value of a string-style variable.
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\verbatim embed:rst
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.. deprecated:: TBD
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.. deprecated:: 7Feb2024
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This function assigns a new value from the string str to the
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string-style variable *name*. This is a way to directly change the
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/** Set the value of a string-style variable.
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\verbatim embed:rst
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.. versionadded:: TBD
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.. versionadded:: 7Feb2024
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This function assigns a new value from the string str to the
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string-style variable *name*. This is a way to directly change the
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*
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\verbatim embed:rst
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.. versionadded:: 7Feb2024
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This function assigns a new value from the floating point number *value*
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to the internal-style variable *name*. This is a way to directly change
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the numerical value of such a LAMMPS variable that was previous defined
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@ -1,2 +1 @@
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#define LAMMPS_VERSION "21 Nov 2023"
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#define LAMMPS_UPDATE "Development"
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#define LAMMPS_VERSION "7 Feb 2024"
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