From b84c09d30e0c90acdd27de5bac9f21dc11eb23c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 25 Jun 2024 13:30:38 -0400 Subject: [PATCH 1/3] update version tags for next feature release --- doc/lammps.1 | 4 ++-- doc/src/Commands_removed.rst | 2 +- doc/src/Tools.rst | 2 +- doc/src/pair_dpd_coul_slater_long.rst | 2 +- doc/src/pair_uf3.rst | 2 +- doc/src/variable.rst | 2 +- src/library.cpp | 2 +- src/version.h | 3 +-- 8 files changed, 9 insertions(+), 10 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 27ec20b1d30..a66083ed078 100644 --- 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 index e37f8755d7b..835e09c4baf 100644 --- 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 index e5429bc68d3..a4c3cfb3f5e 100644 --- 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/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index 286fbe3338a..167232554f2 100644 --- 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 index ce07e2206f2..b6bb990385e 100644 --- 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) ` potential, a machine-learning interatomic potential. In UF3, diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 4ac978e26df..d19f256451f 100644 --- 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/library.cpp b/src/library.cpp index 71cf01eff26..a2893530750 100644 --- 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 index 64d52102707..eb26209afbf 100644 --- 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" From e72a786a44ade2d11cd3e6b8aa994658a369dcf4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 19:58:09 -0400 Subject: [PATCH 2/3] fix typo --- doc/src/compute_pod_atom.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_pod_atom.rst b/doc/src/compute_pod_atom.rst index ab4751f6634..caa70dfa2c5 100644 --- 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. From d47b9c657140f67782ed4ccc84e057a4fa212c6e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 26 Jun 2024 21:49:02 -0400 Subject: [PATCH 3/3] cosmetic --- src/ML-POD/compute_podd_atom.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ML-POD/compute_podd_atom.cpp b/src/ML-POD/compute_podd_atom.cpp index 8f901d45fb5..4ab6e233931 100644 --- 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; }