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set version string to 4Feb2025

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Axel Kohlmeyer
2025-01-30 17:22:28 -05:00
parent 48893236ec
commit 030ad0d5af
14 changed files with 24 additions and 25 deletions
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doc/lammps.1
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@ -1,7 +1,7 @@
.TH LAMMPS "1" "19 November 2024" "2024-11-19" .TH LAMMPS "1" "4 February 2025" "2025-02-04"
.SH NAME .SH NAME
.B LAMMPS .B LAMMPS
\- Molecular Dynamics Simulator. Version 19 November 2024 \- Molecular Dynamics Simulator. Version 4 February 2025
.SH SYNOPSIS .SH SYNOPSIS
.B lmp .B lmp

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doc/src/Fortran.rst
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@ -1470,7 +1470,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
LAMMPS equal style variable string, evaluates it and returns the resulting LAMMPS equal style variable string, evaluates it and returns the resulting
scalar value as a floating-point number. scalar value as a floating-point number.
.. versionadded:: TBD .. versionadded:: 4Feb2025
:p character(len=\*) expr: string to be evaluated :p character(len=\*) expr: string to be evaluated
:to: :cpp:func:`lammps_eval` :to: :cpp:func:`lammps_eval`
@ -1482,7 +1482,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Clear whether a compute has been invoked Clear whether a compute has been invoked
.. versionadded:: TBD .. versionadded:: 4Feb2025
:to: :cpp:func:`lammps_clearstep_compute` :to: :cpp:func:`lammps_clearstep_compute`
@ -1493,7 +1493,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Add timestep to list of future compute invocations Add timestep to list of future compute invocations
if the compute has been invoked on the current timestep if the compute has been invoked on the current timestep
.. versionadded:: TBD .. versionadded:: 4Feb2025
overloaded for 32-bit and 64-bit integer arguments overloaded for 32-bit and 64-bit integer arguments
@ -1506,7 +1506,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
Add timestep to list of future compute invocations Add timestep to list of future compute invocations
.. versionadded:: TBD .. versionadded:: 4Feb2025
overloaded for 32-bit and 64-bit integer arguments overloaded for 32-bit and 64-bit integer arguments

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doc/src/angle_mwlc.rst
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@ -21,7 +21,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 4Feb2025
The *mwlc* angle style models a meltable wormlike chain and can be used The *mwlc* angle style models a meltable wormlike chain and can be used
to model non-linear bending elasticity of polymers, e.g. DNA. *mwlc* to model non-linear bending elasticity of polymers, e.g. DNA. *mwlc*

2
doc/src/bond_bpm_spring.rst
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@ -123,7 +123,7 @@ heuristic maximum strain used by typical non-bpm bond styles. Similar behavior
to *break no* can also be attained by setting an arbitrarily high value of to *break no* can also be attained by setting an arbitrarily high value of
:math:`\epsilon_c`. One cannot use *break no* with *smooth yes*. :math:`\epsilon_c`. One cannot use *break no* with *smooth yes*.
.. versionadded:: TBD .. versionadded:: 4Feb2025
The *volume/factor* keyword toggles whether an additional multibody The *volume/factor* keyword toggles whether an additional multibody
contribution is added to he force using the formulation in contribution is added to he force using the formulation in

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doc/src/compute_gaussian_grid_local.rst
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@ -30,7 +30,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 4Feb2025
Define a computation that calculates a Gaussian representation of the ionic Define a computation that calculates a Gaussian representation of the ionic
structure. This representation is used for the efficient evaluation structure. This representation is used for the efficient evaluation

2
doc/src/fix_efield_lepton.rst
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@ -40,7 +40,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 4Feb2025
Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`,
and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`,

2
doc/src/fix_imd.rst
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@ -120,7 +120,7 @@ with different units or as a measure to tweak the forces generated by
the manipulation of the IMD client, this option allows to make the manipulation of the IMD client, this option allows to make
adjustments. adjustments.
.. versionadded:: TBD .. versionadded:: 4Feb2025
In `IMDv3 <IMDv3_>`_, the IMD protocol has been extended to allow for In `IMDv3 <IMDv3_>`_, the IMD protocol has been extended to allow for
the transmission of simulation time, box dimensions, atomic coordinates, the transmission of simulation time, box dimensions, atomic coordinates,

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doc/src/pair_bpm_spring.rst
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@ -85,7 +85,7 @@ commands, or by mixing as described below:
* :math:`r_c` (distance units) * :math:`r_c` (distance units)
* :math:`\gamma` (force/velocity units) * :math:`\gamma` (force/velocity units)
.. versionadded:: TBD .. versionadded:: 4Feb2025
Additionally, if *anharmonic* is set to *yes*, a fourth coefficient Additionally, if *anharmonic* is set to *yes*, a fourth coefficient
must be provided: must be provided:

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doc/src/pair_dispersion_d3.rst
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@ -26,7 +26,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 4Feb2025
Style *dispersion/d3* computes the dispersion energy-correction used in Style *dispersion/d3* computes the dispersion energy-correction used in
the DFT-D3 method of Grimme :ref:`(Grimme1) <Grimme1>`. It would the DFT-D3 method of Grimme :ref:`(Grimme1) <Grimme1>`. It would

2
doc/src/pair_hbond_dreiding.rst
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@ -111,7 +111,7 @@ potential for the Donor-Acceptor interactions. :ref:`(Liu) <Liu>` showed
that the Morse form gives improved results for Dendrimer simulations, that the Morse form gives improved results for Dendrimer simulations,
when n = 2. when n = 2.
.. versionadded:: TBD .. versionadded:: 4Feb2025
The style variants *hbond/dreiding/lj/angleoffset* and The style variants *hbond/dreiding/lj/angleoffset* and
*hbond/dreiding/lj/angleoffset* take the equilibrium angle of the AHD as *hbond/dreiding/lj/angleoffset* take the equilibrium angle of the AHD as

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python/lammps/core.py
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@ -1701,7 +1701,7 @@ class lammps(object):
def eval(self, expr): def eval(self, expr):
""" Evaluate a LAMMPS immediate variable expression """ Evaluate a LAMMPS immediate variable expression
.. versionadded:: TBD .. versionadded:: 4Feb2025
This function is a wrapper around the function :cpp:func:`lammps_eval` This function is a wrapper around the function :cpp:func:`lammps_eval`
of the C library interface. It evaluates and expression like in of the C library interface. It evaluates and expression like in

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src/library.cpp
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@ -2931,7 +2931,7 @@ int lammps_variable_info(void *handle, int idx, char *buffer, int buf_size) {
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
This function takes a string with an expression that can be used This function takes a string with an expression that can be used
for :doc:`equal style variables <variable>`, evaluates it and returns for :doc:`equal style variables <variable>`, evaluates it and returns
@ -2966,7 +2966,7 @@ double lammps_eval(void *handle, const char *expr)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
This function clears the invoked flag of all computes. This function clears the invoked flag of all computes.
Called everywhere that computes are used, before computes are invoked. Called everywhere that computes are used, before computes are invoked.
@ -2992,7 +2992,7 @@ void lammps_clearstep_compute(void *handle) {
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
loop over all computes loop over all computes
schedule next invocation for those that store invocation times schedule next invocation for those that store invocation times
@ -3019,7 +3019,7 @@ void lammps_addstep_compute_all(void *handle, void *newstep) {
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
loop over computes that store invocation times loop over computes that store invocation times
if its invoked flag set on this timestep, schedule next invocation if its invoked flag set on this timestep, schedule next invocation

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src/utils.h
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@ -45,7 +45,7 @@ namespace utils {
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
This function compares two strings while skipping over any kind of whitespace This function compares two strings while skipping over any kind of whitespace
(blank, tab, newline, carriage return, etc.). (blank, tab, newline, carriage return, etc.).
@ -62,7 +62,7 @@ This function compares two strings while skipping over any kind of whitespace
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
This function compresses whitespace in a string to just a single blank. This function compresses whitespace in a string to just a single blank.
@ -96,7 +96,7 @@ This function compresses whitespace in a string to just a single blank.
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
This function is a helper function for error messages. It creates extra output This function is a helper function for error messages. It creates extra output
in error messages. It will produce either two or three lines: the original last in error messages. It will produce either two or three lines: the original last
@ -147,7 +147,7 @@ output are compressed to a single blank by calling :cpp:func:`strcompress()`
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: TBD .. versionadded:: 4Feb2025
\endverbatim \endverbatim
* *

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src/version.h
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@ -1,2 +1 @@
#define LAMMPS_VERSION "19 Nov 2024" #define LAMMPS_VERSION "4 Feb 2025"
#define LAMMPS_UPDATE "Development"