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update version tags for feature release

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This commit is contained in:
Axel Kohlmeyer
2024-02-07 05:03:20 -05:00
parent b9ec85427d
commit 1eeb7ab19e
17 changed files with 26 additions and 25 deletions
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doc/lammps.1
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@ -1,7 +1,7 @@
.TH LAMMPS "1" "21 November 2023" "2023-11-21" .TH LAMMPS "1" "7 February 2024" "2024-02-07"
.SH NAME .SH NAME
.B LAMMPS .B LAMMPS
\- Molecular Dynamics Simulator. Version 21 November 2023 \- Molecular Dynamics Simulator. Version 7 February 2024
.SH SYNOPSIS .SH SYNOPSIS
.B lmp .B lmp

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doc/src/Build_settings.rst
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@ -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. library is included with LAMMPS, but other libraries can be faster.
LAMMPS can use them if they are available on your system. LAMMPS can use them if they are available on your system.
.. versionadded:: TBD .. versionadded:: 7Feb2024
Alternatively, LAMMPS can use the `heFFTe Alternatively, LAMMPS can use the `heFFTe
<https://icl-utk-edu.github.io/heffte/>`_ library for the MPI <https://icl-utk-edu.github.io/heffte/>`_ library for the MPI

2
doc/src/Commands_removed.rst
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@ -129,7 +129,7 @@ USER-REAXC.
USER-REAXC package USER-REAXC package
------------------ ------------------
.. deprecated:: TBD .. deprecated:: 7Feb2024
The USER-REAXC package has been renamed to :ref:`REAXFF <PKG-REAXFF>`. The USER-REAXC package has been renamed to :ref:`REAXFF <PKG-REAXFF>`.
In the process also the pair style and related fixes were renamed to use In the process also the pair style and related fixes were renamed to use

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doc/src/Fortran.rst
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@ -1402,7 +1402,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Set the value of a string-style variable. 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 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 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. 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 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 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. 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 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 the internal-style variable *name*\ . If *name* does not exist or is not

2
doc/src/angle_lepton.rst
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@ -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 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 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 for $theta = theta_0$. This is equivalent to using the optional keyword

2
doc/src/bond_lepton.rst
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@ -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 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 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 for $r = r_0$. This is equivalent to using the optional keyword

2
doc/src/compute_pace.rst
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@ -36,7 +36,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 7Feb2024
This compute calculates a set of quantities related to the atomic This compute calculates a set of quantities related to the atomic
cluster expansion (ACE) descriptors of the atoms in a group. ACE cluster expansion (ACE) descriptors of the atoms in a group. ACE

2
doc/src/compute_rattlers_atom.rst
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@ -32,7 +32,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 7Feb2024
Define a compute that identifies rattlers in a system. Rattlers are often Define a compute that identifies rattlers in a system. Rattlers are often
identified in granular or glassy packings as under-coordinated atoms that identified in granular or glassy packings as under-coordinated atoms that

2
doc/src/compute_reaxff_atom.rst
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@ -40,7 +40,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 7Feb2024
Define a computation that extracts bond information computed by the ReaxFF Define a computation that extracts bond information computed by the ReaxFF
potential specified by :doc:`pair_style reaxff <pair_reaxff>`. potential specified by :doc:`pair_style reaxff <pair_reaxff>`.

2
doc/src/compute_slcsa_atom.rst
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@ -32,7 +32,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 7Feb2024
Define a computation that performs the Supervised Learning Crystal Define a computation that performs the Supervised Learning Crystal
Structure Analysis (SL-CSA) from :ref:`(Lafourcade) <Lafourcade2023_1>` Structure Analysis (SL-CSA) from :ref:`(Lafourcade) <Lafourcade2023_1>`

2
doc/src/fix_nonaffine_displacement.rst
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@ -44,7 +44,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 7Feb2024
This fix computes different metrics of the nonaffine displacement of This fix computes different metrics of the nonaffine displacement of
particles. The first metric, *d2min* calculates the :math:`D^2_\mathrm{min}` particles. The first metric, *d2min* calculates the :math:`D^2_\mathrm{min}`

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doc/src/info.rst
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@ -92,7 +92,7 @@ The *accelerator* category prints out information about compile time
settings of included accelerator support for the GPU, KOKKOS, INTEL, settings of included accelerator support for the GPU, KOKKOS, INTEL,
and OPENMP packages. and OPENMP packages.
.. versionadded:: TBD .. versionadded:: 7Feb2024
The *fft* category prints out information about the included 3d-FFT The *fft* category prints out information about the included 3d-FFT
support. This lists the 3d-FFT engine, FFT precision, FFT library support. This lists the 3d-FFT engine, FFT precision, FFT library

2
doc/src/molecule.rst
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@ -376,7 +376,7 @@ not listed, the default diameter of each atom in the molecule is 1.0.
---------- ----------
.. versionadded:: TBD .. versionadded:: 7Feb2024
*Dipoles* section: *Dipoles* section:

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doc/src/variable.rst
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@ -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() Floor() if the largest integer not greater than its argument. Round()
is the nearest integer to its argument. is the nearest integer to its argument.
.. versionadded:: TBD .. versionadded:: 7Feb2024
The ternary(x,y,z) function is the equivalent of the ternary operator 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 (? 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 Custom atom properties
---------------------- ----------------------
.. versionadded:: TBD .. versionadded:: 7Feb2024
Custom atom properties refer to per-atom integer and floating point Custom atom properties refer to per-atom integer and floating point
vectors or arrays that have been added via the :doc:`fix property/atom vectors or arrays that have been added via the :doc:`fix property/atom

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python/lammps/core.py
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@ -1254,7 +1254,7 @@ class lammps(object):
def set_variable(self,name,value): def set_variable(self,name,value):
"""Set a new value for a LAMMPS string style variable """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` This is a wrapper around the :cpp:func:`lammps_set_variable`
function of the C-library interface. function of the C-library interface.
@ -1278,7 +1278,7 @@ class lammps(object):
def set_string_variable(self,name,value): def set_string_variable(self,name,value):
"""Set a new value for a LAMMPS string style variable """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` This is a wrapper around the :cpp:func:`lammps_set_string_variable`
function of the C-library interface. function of the C-library interface.
@ -1302,7 +1302,7 @@ class lammps(object):
def set_internal_variable(self,name,value): def set_internal_variable(self,name,value):
"""Set a new value for a LAMMPS internal style variable """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` This is a wrapper around the :cpp:func:`lammps_set_internal_variable`
function of the C-library interface. function of the C-library interface.

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src/library.cpp
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@ -2455,7 +2455,7 @@ static int set_variable_deprecated_flag = 1;
/** Set the value of a string-style variable. /** Set the value of a string-style variable.
\verbatim embed:rst \verbatim embed:rst
.. deprecated:: TBD .. deprecated:: 7Feb2024
This function assigns a new value from the string str to the This function assigns a new value from the string str to the
string-style variable *name*. This is a way to directly change 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. /** Set the value of a string-style variable.
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 7Feb2024
This function assigns a new value from the string str to the This function assigns a new value from the string str to the
string-style variable *name*. This is a way to directly change 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 \verbatim embed:rst
.. versionadded:: 7Feb2024
This function assigns a new value from the floating point number *value* 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 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 the numerical value of such a LAMMPS variable that was previous defined

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src/version.h
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@ -1,2 +1 @@
#define LAMMPS_VERSION "21 Nov 2023" #define LAMMPS_VERSION "7 Feb 2024"
#define LAMMPS_UPDATE "Development"