Merge pull request lammps#4205 from akohlmey/next-release

Update version tags for next feature release
cesmix-mit · Jun 27, 2024 · a74500f · a74500f
2 parents 7b70ad9 + d47b9c6
commit a74500f
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diff --git a/doc/lammps.1 b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "17 April 2024" "2024-04-17"
+.TH LAMMPS "1" "27 June 2024" "2024-06-27"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 17 April 2024
+\- Molecular Dynamics Simulator.  Version 27 June 2024
 
 .SH SYNOPSIS
 .B lmp

diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst
@@ -151,7 +151,7 @@ and allow running LAMMPS with GPU acceleration.
 i-PI tool
 ---------
 
-.. versionchanged:: TBD
+.. versionchanged:: 27June2024
 
 The i-PI tool has been removed from the LAMMPS distribution.  Instead,
 instructions to install i-PI from PyPI via pip are provided.

diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
@@ -379,7 +379,7 @@ See README file in the tools/fep directory.
 i-PI tool
 -------------------
 
-.. versionchanged:: TBD
+.. versionchanged:: 27June2024
 
 The tools/i-pi directory used to contain a bundled version of the i-PI
 software package for use with LAMMPS.  This version, however, was

diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst
@@ -75,7 +75,7 @@ Examples how to use Compute POD commands are found in the directory
 ``examples/PACKAGES/pod``.
 
 
-.. warnings::
+.. warning::
 
    All of these compute styles produce *very* large per-atom output
    arrays that scale with the total number of atoms in the system.

diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst
@@ -33,7 +33,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 27June2024
 
 Style *dpd/coul/slater/long* computes a force field for dissipative
 particle dynamics (DPD) following the exposition in :ref:`(Groot)

diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst
@@ -36,7 +36,7 @@ Examples
 Description
 """""""""""
 
-.. versionadded:: TBD
+.. versionadded:: 27June2024
 
 The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3)
 <Xie23>` potential, a machine-learning interatomic potential. In UF3,

diff --git a/doc/src/variable.rst b/doc/src/variable.rst
@@ -957,7 +957,7 @@ of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
 length N.  The returned value is the slope of the line.  If the line
 has a single point or is vertical, it returns 1.0e20.
 
-.. versionadded:: TBD
+.. versionadded:: 27June2024
 
 The sort(x) and rsort(x) functions sort the data of the input vector by
 their numeric value: sort(x) sorts in ascending order, rsort(x) sorts

diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp
@@ -60,7 +60,7 @@ ComputePODDAtom::ComputePODDAtom(LAMMPS *lmp, int narg, char **arg) :
 
   if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0))
     error->all(FLERR, "Per-atom data too large");
-  size_peratom_cols = podptr->Mdesc * podptr->nClusters*3*atom->natoms;
+  size_peratom_cols = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters;
   peratom_flag = 1;
 }
 
@@ -112,7 +112,7 @@ void ComputePODDAtom::compute_peratom()
     nmax = atom->natoms;
     if (((((MAXBIGINT*3.0)*atom->natoms)*podptr->nClusters)*podptr->Mdesc) > (MAXSMALLINT*1.0))
       error->all(FLERR, "Per-atom data too large");
-    int numdesc = podptr->Mdesc * podptr->nClusters * 3 * atom->natoms;
+    int numdesc = 3 * atom->natoms * podptr->Mdesc * podptr->nClusters;
     memory->create(pod, nmax, numdesc,"podd/atom:pod");
     array_atom = pod;
   }

diff --git a/src/library.cpp b/src/library.cpp
@@ -1942,7 +1942,7 @@ void *lammps_extract_global(void *handle, const char *name)
  *
 \verbatim embed:rst
 
-.. versionadded:: TBD
+.. versionadded:: 27June2024
 
 This function returns an integer that corresponds to the local atom
 index for an atom with the global atom ID *id*. The atom ID is passed

diff --git a/src/version.h b/src/version.h
@@ -1,2 +1 @@
-#define LAMMPS_VERSION "17 Apr 2024"
-#define LAMMPS_UPDATE "Development"
+#define LAMMPS_VERSION "27 Jun 2024"