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Merge pull request #4138 from akohlmey/next_release

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Update version tags and strings for the next feature release
This commit is contained in:
Axel Kohlmeyer
2024-04-17 10:37:35 -04:00
committed by GitHub
parent 3a555c81b6 09680a3857
commit cf0dc2ac21
21 changed files with 29 additions and 27 deletions
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6
doc/lammps.1
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@ -1,7 +1,7 @@
.TH LAMMPS "1" "7 February 2024" "2024-02-07" .TH LAMMPS "1" "17 April 2024" "2024-04-17"
.SH NAME .SH NAME
.B LAMMPS .B LAMMPS
\- Molecular Dynamics Simulator. Version 7 February 2024 \- Molecular Dynamics Simulator. Version 17 April 2024
.SH SYNOPSIS .SH SYNOPSIS
.B lmp .B lmp
@ -297,7 +297,7 @@ the chapter on errors in the
manual gives some additional information about error messages, if possible. manual gives some additional information about error messages, if possible.
.SH COPYRIGHT .SH COPYRIGHT
© 2003--2022 Sandia Corporation © 2003--2024 Sandia Corporation
This package is free software; you can redistribute it and/or modify This package is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License version 2 as it under the terms of the GNU General Public License version 2 as

2
doc/src/angle_cosine_squared_restricted.rst
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@ -24,7 +24,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 17Apr2024
The *cosine/squared/restricted* angle style uses the potential The *cosine/squared/restricted* angle style uses the potential

2
doc/src/dihedral_cosine_squared_restricted.rst
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@ -22,7 +22,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 17Apr2024
The *cosine/squared/restricted* dihedral style uses the potential The *cosine/squared/restricted* dihedral style uses the potential

2
doc/src/fix_ave_chunk.rst
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@ -435,7 +435,7 @@ molecule.
---------- ----------
.. versionadded:: TBD .. versionadded:: 17Apr2024
new keyword *append* new keyword *append*
The *file* or *append* keywords allow a filename to be specified. If The *file* or *append* keywords allow a filename to be specified. If

2
doc/src/fix_ave_histo.rst
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@ -319,7 +319,7 @@ on. The default is step 0. Often input values can be 0.0 at time 0,
so setting *start* to a larger value can avoid including a 0.0 in so setting *start* to a larger value can avoid including a 0.0 in
a running or windowed histogram. a running or windowed histogram.
.. versionadded:: TBD .. versionadded:: 17Apr2024
new keyword *append* new keyword *append*
The *file* or *append* keywords allow a filename to be specified. If The *file* or *append* keywords allow a filename to be specified. If

2
doc/src/fix_ave_time.rst
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@ -272,7 +272,7 @@ are effectively constant or are simply current values (e.g., they are
being written to a file with other time-averaged values for purposes being written to a file with other time-averaged values for purposes
of creating well-formatted output). of creating well-formatted output).
.. versionadded:: TBD .. versionadded:: 17Apr2024
new keyword *append* new keyword *append*
The *file* or *append* keywords allow a filename to be specified. If The *file* or *append* keywords allow a filename to be specified. If

2
doc/src/fix_balance.rst
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@ -70,7 +70,7 @@ re-balancing is performed periodically during the simulation. To
perform "static" balancing, before or between runs, see the perform "static" balancing, before or between runs, see the
:doc:`balance <balance>` command. :doc:`balance <balance>` command.
.. versionadded:: TBD .. versionadded:: 17Apr2024
The *report* balance style only computes the load imbalance but The *report* balance style only computes the load imbalance but
does not attempt any re-balancing. This way the load imbalance does not attempt any re-balancing. This way the load imbalance

2
doc/src/fix_deform_pressure.rst
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@ -69,7 +69,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 17Apr2024
This fix is an extension of the :doc:`fix deform <fix_deform>` This fix is an extension of the :doc:`fix deform <fix_deform>`
command, which allows all of its options to be used as well as new command, which allows all of its options to be used as well as new

4
doc/src/fix_electrode.rst
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@ -253,7 +253,7 @@ be enabled if any electrode particle has the same type as any
electrolyte particle (which would be unusual in a typical simulation) electrolyte particle (which would be unusual in a typical simulation)
and the fix will issue an error in that case. and the fix will issue an error in that case.
.. versionadded:: TBD .. versionadded:: 17Apr2024
The keyword *qtotal* causes *fix electrode/conp* and *fix The keyword *qtotal* causes *fix electrode/conp* and *fix
electrode/thermo* to add an overall potential to all electrodes so that electrode/thermo* to add an overall potential to all electrodes so that
@ -267,7 +267,7 @@ and since *symm on* constrains the total charge of all electrodes to be
zero, either option is incompatible with the *qtotal* keyword (even if zero, either option is incompatible with the *qtotal* keyword (even if
*qtotal* is set to zero). *qtotal* is set to zero).
.. versionadded:: TBD .. versionadded:: 17Apr2024
The keyword *eta* takes the name of a custom double vector defined via The keyword *eta* takes the name of a custom double vector defined via
fix property/atom. The values will be used instead of the standard eta fix property/atom. The values will be used instead of the standard eta

2
doc/src/fix_wall_flow.rst
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@ -40,7 +40,7 @@ Examples
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 17Apr2024
This fix implements flow boundary conditions (FBC) introduced in This fix implements flow boundary conditions (FBC) introduced in
:ref:`(Pavlov1) <fbc-Pavlov1>` and :ref:`(Pavlov2) <fbc-Pavlov2>`. :ref:`(Pavlov1) <fbc-Pavlov1>` and :ref:`(Pavlov2) <fbc-Pavlov2>`.

2
doc/src/package.rst
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@ -576,7 +576,7 @@ changed to *no* since the *sort* keyword does not support *host* mode. Not
all fix styles with extra atom data support *device* mode and in that case all fix styles with extra atom data support *device* mode and in that case
a warning will be given and atom sorting will run in *no* mode instead. a warning will be given and atom sorting will run in *no* mode instead.
.. versionadded:: TBD .. versionadded:: 17Apr2024
The *atom/map* keyword determines whether the host or device builds the The *atom/map* keyword determines whether the host or device builds the
atom_map, see the :doc:`atom_modify map <atom_modify>` command. The atom_map, see the :doc:`atom_modify map <atom_modify>` command. The

2
doc/src/pair_mliap.rst
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@ -73,7 +73,7 @@ the smooth SO(3) power spectrum with the explicit inclusion of a radial
basis :ref:`(Bartok) <Bartok2013>` and :ref:`(Zagaceta) <Zagaceta2020>`. basis :ref:`(Bartok) <Bartok2013>` and :ref:`(Zagaceta) <Zagaceta2020>`.
The available models are *linear* and *nn*. The available models are *linear* and *nn*.
.. versionadded:: TBD .. versionadded:: 17Apr2024
The descriptor style *ace* is a class of highly general atomic The descriptor style *ace* is a class of highly general atomic
descriptors, atomic cluster expansion descriptors (ACE) from descriptors, atomic cluster expansion descriptors (ACE) from

2
doc/src/pair_pedone.rst
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@ -46,7 +46,7 @@ Used in input scripts:
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 17Apr2024
Pair style *pedone* computes the **non-Coulomb** interactions of the Pedone Pair style *pedone* computes the **non-Coulomb** interactions of the Pedone
(or PMMCS) potential :ref:`(Pedone) <Pedone>` which combines Coulomb (or PMMCS) potential :ref:`(Pedone) <Pedone>` which combines Coulomb

2
doc/src/pair_rebomos.rst
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@ -28,7 +28,7 @@ Example input scripts available: examples/threebody/
Description Description
""""""""""" """""""""""
.. versionadded:: TBD .. versionadded:: 17Apr2024
The *rebomos* pair style computes the interactions between molybdenum The *rebomos* pair style computes the interactions between molybdenum
and sulfur atoms :ref:`(Stewart) <Stewart>` utilizing an adaptive and sulfur atoms :ref:`(Stewart) <Stewart>` utilizing an adaptive

2
python/lammps/pylammps.py
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@ -197,7 +197,7 @@ class Atom(object):
mass (AKA 'rmass') depending on what is available with mass (AKA 'rmass') depending on what is available with
preference for the per-atom mass. preference for the per-atom mass.
.. versionchanged:: TBD .. versionchanged:: 17Apr2024
Support both per-type and per-atom masses. With Support both per-type and per-atom masses. With
per-type return "mass[type[i]]" else return "rmass[i]". per-type return "mass[type[i]]" else return "rmass[i]".

2
src/INTEL/pair_eam_intel.cpp
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@ -657,7 +657,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
fix->stop_watch(TIME_HOST_PAIR); fix->stop_watch(TIME_HOST_PAIR);
if (EFLAG && (!exceeded_rhomax)) { if (EFLAG && (!exceeded_rhomax)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world); MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
if (exceeded_rhomax) { if (exceeded_rhomax) {
if (comm->me == 0) if (comm->me == 0)
error->warning(FLERR, error->warning(FLERR,

2
src/MANYBODY/pair_eam.cpp
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@ -328,7 +328,7 @@ void PairEAM::compute(int eflag, int vflag)
} }
if (eflag && (!exceeded_rhomax)) { if (eflag && (!exceeded_rhomax)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world); MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
if (exceeded_rhomax) { if (exceeded_rhomax) {
if (comm->me == 0) if (comm->me == 0)
error->warning(FLERR, error->warning(FLERR,

2
src/OPENMP/pair_eam_omp.cpp
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@ -305,7 +305,7 @@ void PairEAMOMP::eval(int iifrom, int iito, ThrData * const thr)
} }
if (EFLAG && (!exceeded_rhomax)) { if (EFLAG && (!exceeded_rhomax)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world); MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
if (exceeded_rhomax) { if (exceeded_rhomax) {
if (comm->me == 0) if (comm->me == 0)
error->warning(FLERR, error->warning(FLERR,

2
src/OPT/pair_eam_opt.cpp
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@ -367,7 +367,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
fast_gamma = nullptr; fast_gamma = nullptr;
if (EFLAG && (!exceeded_rhomax)) { if (EFLAG && (!exceeded_rhomax)) {
MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_MAX, world); MPI_Allreduce(&beyond_rhomax, &exceeded_rhomax, 1, MPI_INT, MPI_SUM, world);
if (exceeded_rhomax) { if (exceeded_rhomax) {
if (comm->me == 0) if (comm->me == 0)
error->warning(FLERR, error->warning(FLERR,

9
src/REAXFF/reaxff_ffield.cpp
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@ -39,6 +39,7 @@
using LAMMPS_NS::utils::open_potential; using LAMMPS_NS::utils::open_potential;
using LAMMPS_NS::utils::getsyserror; using LAMMPS_NS::utils::getsyserror;
using LAMMPS_NS::utils::strmatch;
using LAMMPS_NS::utils::uppercase; using LAMMPS_NS::utils::uppercase;
using LAMMPS_NS::EOFException; using LAMMPS_NS::EOFException;
using LAMMPS_NS::ValueTokenizer; using LAMMPS_NS::ValueTokenizer;
@ -71,7 +72,7 @@ namespace ReaxFF {
filename, lineno, want, values.count())) filename, lineno, want, values.count()))
if (control->me == 0) { if (control->me == 0) {
FILE *fp = LAMMPS_NS::utils::open_potential(filename, lmp, nullptr); FILE *fp = open_potential(filename, lmp, nullptr);
if (!fp) if (!fp)
error->one(FLERR,"The ReaxFF parameter file {} cannot be opened: {}", error->one(FLERR,"The ReaxFF parameter file {} cannot be opened: {}",
filename, getsyserror()); filename, getsyserror());
@ -81,9 +82,11 @@ namespace ReaxFF {
try { try {
int i,j,k,l,m,n,lineno = 0; int i,j,k,l,m,n,lineno = 0;
// skip header comment line // check if header comment line is present
reader.skip_line(); auto line = reader.next_line();
if (strmatch(line, "^\\s*[0-9]+\\s+!.*general parameters.*"))
THROW_ERROR("First line of ReaxFF potential file must be a comment or empty");
++lineno; ++lineno;
// set some defaults // set some defaults

3
src/version.h
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@ -1,2 +1 @@
#define LAMMPS_VERSION "7 Feb 2024" #define LAMMPS_VERSION "17 Apr 2024"
#define LAMMPS_UPDATE "Development"