diff --git a/doc/lammps.1 b/doc/lammps.1 index cb52813a4d..d44506d137 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "19 November 2024" "2024-11-19" +.TH LAMMPS "1" "4 February 2025" "2025-02-04" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 19 November 2024 +\- Molecular Dynamics Simulator. Version 4 February 2025 .SH SYNOPSIS .B lmp diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 53dc5b8897..ea0ade5cf4 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -1470,7 +1470,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type LAMMPS equal style variable string, evaluates it and returns the resulting scalar value as a floating-point number. - .. versionadded:: TBD + .. versionadded:: 4Feb2025 :p character(len=\*) expr: string to be evaluated :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 - .. versionadded:: TBD + .. versionadded:: 4Feb2025 :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 if the compute has been invoked on the current timestep - .. versionadded:: TBD + .. versionadded:: 4Feb2025 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 - .. versionadded:: TBD + .. versionadded:: 4Feb2025 overloaded for 32-bit and 64-bit integer arguments diff --git a/doc/src/angle_mwlc.rst b/doc/src/angle_mwlc.rst index 9fa4171a63..587afb8009 100644 --- a/doc/src/angle_mwlc.rst +++ b/doc/src/angle_mwlc.rst @@ -21,7 +21,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 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* diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index 0a43a62159..88d63c901d 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -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 :math:`\epsilon_c`. One cannot use *break no* with *smooth yes*. -.. versionadded:: TBD +.. versionadded:: 4Feb2025 The *volume/factor* keyword toggles whether an additional multibody contribution is added to he force using the formulation in diff --git a/doc/src/compute_gaussian_grid_local.rst b/doc/src/compute_gaussian_grid_local.rst index 46fac9fab3..37dc0954f7 100644 --- a/doc/src/compute_gaussian_grid_local.rst +++ b/doc/src/compute_gaussian_grid_local.rst @@ -30,7 +30,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Define a computation that calculates a Gaussian representation of the ionic structure. This representation is used for the efficient evaluation diff --git a/doc/src/fix_efield_lepton.rst b/doc/src/fix_efield_lepton.rst index 5deec4a15e..84fdd2f83f 100644 --- a/doc/src/fix_efield_lepton.rst +++ b/doc/src/fix_efield_lepton.rst @@ -40,7 +40,7 @@ Examples 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}`, and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, diff --git a/doc/src/fix_imd.rst b/doc/src/fix_imd.rst index a4d7d9d387..d85ebc8d34 100644 --- a/doc/src/fix_imd.rst +++ b/doc/src/fix_imd.rst @@ -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 adjustments. -.. versionadded:: TBD +.. versionadded:: 4Feb2025 In `IMDv3 `_, the IMD protocol has been extended to allow for the transmission of simulation time, box dimensions, atomic coordinates, diff --git a/doc/src/pair_bpm_spring.rst b/doc/src/pair_bpm_spring.rst index 068efff577..53375d86b8 100644 --- a/doc/src/pair_bpm_spring.rst +++ b/doc/src/pair_bpm_spring.rst @@ -85,7 +85,7 @@ commands, or by mixing as described below: * :math:`r_c` (distance units) * :math:`\gamma` (force/velocity units) -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Additionally, if *anharmonic* is set to *yes*, a fourth coefficient must be provided: diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index 9c8726b2a1..d6a548e01f 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -26,7 +26,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Style *dispersion/d3* computes the dispersion energy-correction used in the DFT-D3 method of Grimme :ref:`(Grimme1) `. It would diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst index e059fdf2ba..a122fc5ea2 100644 --- a/doc/src/pair_hbond_dreiding.rst +++ b/doc/src/pair_hbond_dreiding.rst @@ -111,7 +111,7 @@ potential for the Donor-Acceptor interactions. :ref:`(Liu) ` showed that the Morse form gives improved results for Dendrimer simulations, when n = 2. -.. versionadded:: TBD +.. versionadded:: 4Feb2025 The style variants *hbond/dreiding/lj/angleoffset* and *hbond/dreiding/lj/angleoffset* take the equilibrium angle of the AHD as diff --git a/python/lammps/core.py b/python/lammps/core.py index 089517bab7..45153d7084 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1701,7 +1701,7 @@ class lammps(object): def eval(self, expr): """ Evaluate a LAMMPS immediate variable expression - .. versionadded:: TBD + .. versionadded:: 4Feb2025 This function is a wrapper around the function :cpp:func:`lammps_eval` of the C library interface. It evaluates and expression like in diff --git a/src/library.cpp b/src/library.cpp index 07ed9184bc..0127a0e198 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -2931,7 +2931,7 @@ int lammps_variable_info(void *handle, int idx, char *buffer, int buf_size) { * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 This function takes a string with an expression that can be used for :doc:`equal style variables `, evaluates it and returns @@ -2966,7 +2966,7 @@ double lammps_eval(void *handle, const char *expr) * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 This function clears the invoked flag of all computes. Called everywhere that computes are used, before computes are invoked. @@ -2992,7 +2992,7 @@ void lammps_clearstep_compute(void *handle) { * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 loop over all computes 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 -.. versionadded:: TBD +.. versionadded:: 4Feb2025 loop over computes that store invocation times if its invoked flag set on this timestep, schedule next invocation diff --git a/src/utils.h b/src/utils.h index 7e5e1766ad..39dd58a79e 100644 --- a/src/utils.h +++ b/src/utils.h @@ -45,7 +45,7 @@ namespace utils { * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 This function compares two strings while skipping over any kind of whitespace (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 -.. versionadded:: TBD +.. versionadded:: 4Feb2025 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 -.. versionadded:: TBD +.. versionadded:: 4Feb2025 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 @@ -147,7 +147,7 @@ output are compressed to a single blank by calling :cpp:func:`strcompress()` * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 4Feb2025 \endverbatim * diff --git a/src/version.h b/src/version.h index fbd7faf69b..d24e7ed8f1 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1 @@ -#define LAMMPS_VERSION "19 Nov 2024" -#define LAMMPS_UPDATE "Development" +#define LAMMPS_VERSION "4 Feb 2025"