diff --git a/doc/lammps.1 b/doc/lammps.1 index ed0eecddd0..e4f6c61477 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "22 December 2022" "2022-12-22" +.TH LAMMPS "1" "8 February 2023" "2023-02-08" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 22 December 2022 +\- Molecular Dynamics Simulator. Version 8 February 2023 .SH SYNOPSIS .B lmp diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index d61d1f579d..37a5da0d41 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1365,7 +1365,7 @@ module included in the LAMMPS source distribution. auto-generated consistent with those used in the core LAMMPS makefiles. - .. versionchanged:: TBD + .. versionchanged:: 8Feb2023 Please note that Colvars uses the Lepton library, which is now included with the LEPTON package; if you use anything other than diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 5e71900176..06b0303037 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -53,7 +53,7 @@ coexist with the Fortran version. Minimize style fire/old ----------------------- -.. deprecated:: TBD +.. deprecated:: 8Feb2023 Minimize style *fire/old* has been removed. Its functionality can be reproduced with *fire* with specific options. Please see the @@ -62,7 +62,7 @@ reproduced with *fire* with specific options. Please see the Pair style mesont/tpm, compute style mesont, atom style mesont -------------------------------------------------------------- -.. deprecated:: TBD +.. deprecated:: 8Feb2023 Pair style *mesont/tpm*, compute style *mesont*, and atom style *mesont* have been removed from the :ref:`MESONT package `. diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 2daa7b0734..b195721598 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -56,7 +56,7 @@ C++ in the ``examples/COUPLE/simple`` folder of the LAMMPS distribution. and Ubuntu 18.04 LTS and not compatible. Either newer compilers need to be installed or the Linux updated. -.. versionchanged:: TBD +.. versionchanged:: 8Feb2023 .. note:: @@ -1551,7 +1551,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type Gather type and constituent atom information for all angles. - .. versionadded:: TBD + .. versionadded:: 8Feb2023 This function copies the list of all angles into an allocatable array. The array will be filled with (angle type, angle atom 1, angle atom 2, angle atom 3) @@ -1638,7 +1638,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type Gather type and constituent atom information for all dihedrals. - .. versionadded:: TBD + .. versionadded:: 8Feb2023 This function copies the list of all dihedrals into an allocatable array. The array will be filled with (dihedral type, dihedral atom 1, dihedral atom 2, @@ -1684,7 +1684,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type Gather type and constituent atom information for all impropers. - .. versionadded:: TBD + .. versionadded:: 8Feb2023 This function copies the list of all impropers into an allocatable array. The array will be filled with (improper type, improper atom 1, improper atom 2, diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1944e87193..74b4eacf8f 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1414,7 +1414,7 @@ more precise than what can be done with :ref:`tabulated potentials **Authors:** Axel Kohlmeyer (Temple U). Lepton itself is developed by Peter Eastman at Stanford University. -.. versionadded:: TBD +.. versionadded:: 8Feb2023 **Install:** @@ -1651,7 +1651,7 @@ server when the package is installed for the first time. Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia) -.. deprecated:: TBD +.. deprecated:: 8Feb2023 **Author of the C++ styles:** Philipp Kloza (U Cambridge) diff --git a/doc/src/angle_lepton.rst b/doc/src/angle_lepton.rst index ea948c6a5f..20fa5b1fee 100644 --- a/doc/src/angle_lepton.rst +++ b/doc/src/angle_lepton.rst @@ -27,7 +27,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Angle style *lepton* computes angular interactions between three atoms with a custom potential function. The potential function must be diff --git a/doc/src/angle_write.rst b/doc/src/angle_write.rst index 1541a7120a..702553bcd9 100644 --- a/doc/src/angle_write.rst +++ b/doc/src/angle_write.rst @@ -26,7 +26,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Write energy and force values to a file as a function of angle for the currently defined angle potential. Force in this context means the diff --git a/doc/src/bond_lepton.rst b/doc/src/bond_lepton.rst index 91f040e183..adfd30627d 100644 --- a/doc/src/bond_lepton.rst +++ b/doc/src/bond_lepton.rst @@ -27,7 +27,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Bond style *lepton* computes bonded interactions between two atoms with a custom function. The potential function must be provided as an diff --git a/doc/src/compute_efield_wolf_atom.rst b/doc/src/compute_efield_wolf_atom.rst index 45ec123ebb..1a709dc9f2 100644 --- a/doc/src/compute_efield_wolf_atom.rst +++ b/doc/src/compute_efield_wolf_atom.rst @@ -32,7 +32,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Define a computation that approximates the electric field at each atom in a group. diff --git a/doc/src/dihedral_lepton.rst b/doc/src/dihedral_lepton.rst index e030c3b7c4..593377f297 100644 --- a/doc/src/dihedral_lepton.rst +++ b/doc/src/dihedral_lepton.rst @@ -28,7 +28,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Dihedral style *lepton* computes dihedral interactions between four atoms forming a dihedral angle with a custom potential function. The diff --git a/doc/src/dihedral_write.rst b/doc/src/dihedral_write.rst index 94fa3da0fa..9b87d66eda 100644 --- a/doc/src/dihedral_write.rst +++ b/doc/src/dihedral_write.rst @@ -26,7 +26,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Write energy and force values to a file as a function of the dihedral angle for the currently defined dihedral potential. Force in this diff --git a/doc/src/fix_nvt_sllod.rst b/doc/src/fix_nvt_sllod.rst index c9676e1c8b..48d0bb5946 100644 --- a/doc/src/fix_nvt_sllod.rst +++ b/doc/src/fix_nvt_sllod.rst @@ -75,7 +75,7 @@ Morriss) `. They were later shown to generate the desired velocity gradient and the correct production of work by stresses for all forms of homogeneous flow by :ref:`(Daivis and Todd) `. -.. versionchanged:: TBD +.. versionchanged:: 8Feb2023 For the default (*psllod* = *no*), the LAMMPS implementation adheres to the standard SLLOD equations of motion, as defined by :ref:`(Evans and diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst index aee9a78696..f4a706e75c 100644 --- a/doc/src/min_modify.rst +++ b/doc/src/min_modify.rst @@ -152,7 +152,7 @@ reached your minimization criteria. This could happen when the system comes to be stuck in a local basin of the phase space. *vdfmax* is the maximum number of consecutive iterations with P(t) < 0. -.. versionadded:: TBD +.. versionadded:: 8Feb2023 The *abcfire* keyword allows to activate the ABC-FIRE variant of the *fire* minimization algorithm. ABC-FIRE introduces an additional factor diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst index 6ef92a6938..a7f19ba91e 100644 --- a/doc/src/pair_amoeba.rst +++ b/doc/src/pair_amoeba.rst @@ -134,7 +134,7 @@ version discussed in :ref:`(Ponder) `, :ref:`(Ren) implementation of HIPPO in LAMMPS matches the version discussed in :ref:`(Rackers) `. -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Accelerator support via the GPU package is available. diff --git a/doc/src/pair_lepton.rst b/doc/src/pair_lepton.rst index 34e7b20107..dbe3d74588 100644 --- a/doc/src/pair_lepton.rst +++ b/doc/src/pair_lepton.rst @@ -51,7 +51,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Pair styles *lepton* and *lepton/coul* compute pairwise interactions between particles which depend solely on the distance and have a cutoff. diff --git a/src/library.cpp b/src/library.cpp index 3d4d2b5102..1214885cd3 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -3177,7 +3177,7 @@ When running in parallel, the data buffer must be allocated on **all** MPI ranks and will be filled with the information for **all** angles in the system. -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Below is a brief C code demonstrating accessing this collected angle information. @@ -3288,7 +3288,7 @@ When running in parallel, the data buffer must be allocated on **all** MPI ranks and will be filled with the information for **all** dihedrals in the system. -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Below is a brief C code demonstrating accessing this collected dihedral information. @@ -3399,7 +3399,7 @@ When running in parallel, the data buffer must be allocated on **all** MPI ranks and will be filled with the information for **all** impropers in the system. -.. versionadded:: TBD +.. versionadded:: 8Feb2023 Below is a brief C code demonstrating accessing this collected improper information. diff --git a/src/version.h b/src/version.h index d05bfe6f29..ab4c21ece9 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "22 Dec 2022" +#define LAMMPS_VERSION "8 Feb 2023"