Merge branch 'develop' into shake-with-minimize

2022-06-09 15:31:39 -04:00
parent ee1dfa4a85 174219383a
commit dd0bb0725d
43 changed files with 628 additions and 236 deletions
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@ -135,11 +135,13 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
 # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
 # and prints lots of pointless warnings about "unsafe" functions
 if(MSVC)
-  add_compile_options(/Zc:__cplusplus)
-  add_compile_options(/wd4244)
-  add_compile_options(/wd4267)
-  if(LAMMPS_EXCEPTIONS)
-    add_compile_options(/EHsc)
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+    add_compile_options(/Zc:__cplusplus)
+    add_compile_options(/wd4244)
+    add_compile_options(/wd4267)
+    if(LAMMPS_EXCEPTIONS)
+      add_compile_options(/EHsc)
+    endif()
  endif()
  add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()
--- a/cmake/Modules/LAMMPSInterfacePlugin.cmake
+++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake
@ -0,0 +1,197 @@
+# CMake script code to define LAMMPS settings required for building LAMMPS plugins
+
+# enforce out-of-source build
+if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
+  message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
+    "Please remove CMakeCache.txt and CMakeFiles first.")
+endif()
+
+# global LAMMPS/plugin build settings
+set(LAMMPS_SOURCE_DIR ""  CACHE PATH "Location of LAMMPS sources folder")
+if(NOT LAMMPS_SOURCE_DIR)
+  message(FATAL_ERROR "Must set LAMMPS_SOURCE_DIR")
+endif()
+
+# by default, install into $HOME/.local (not /usr/local),
+# so that no root access (and sudo) is needed
+if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+endif()
+
+# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
+# and prints lots of pointless warnings about "unsafe" functions
+if(MSVC)
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+    add_compile_options(/Zc:__cplusplus)
+    add_compile_options(/wd4244)
+    add_compile_options(/wd4267)
+    if(LAMMPS_EXCEPTIONS)
+      add_compile_options(/EHsc)
+    endif()
+  endif()
+  add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
+endif()
+
+# C++11 is required
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+
+# Need -restrict with Intel compilers
+if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
+  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
+endif()
+set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)
+
+#######
+# helper functions from LAMMPSUtils.cmake
+function(validate_option name values)
+  string(TOLOWER ${${name}} needle_lower)
+  string(TOUPPER ${${name}} needle_upper)
+  list(FIND ${values} ${needle_lower} IDX_LOWER)
+  list(FIND ${values} ${needle_upper} IDX_UPPER)
+  if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
+    list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
+    message(FATAL_ERROR "\n########################################################################\n"
+      "Invalid value '${${name}}' for option ${name}\n"
+      "\n"
+      "Possible values are:\n"
+      "${POSSIBLE_VALUE_LIST}"
+      "########################################################################")
+  endif()
+endfunction(validate_option)
+
+# helper function for getting the most recently modified file or folder from a glob pattern
+function(get_newest_file path variable)
+  file(GLOB _dirs ${path})
+  set(_besttime 2000-01-01T00:00:00)
+  set(_bestfile "<unknown>")
+  foreach(_dir ${_dirs})
+    file(TIMESTAMP ${_dir} _newtime)
+    if(_newtime IS_NEWER_THAN _besttime)
+      set(_bestfile ${_dir})
+      set(_besttime ${_newtime})
+    endif()
+  endforeach()
+  if(_bestfile STREQUAL "<unknown>")
+    message(FATAL_ERROR "Could not find valid path at: ${path}")
+  endif()
+  set(${variable} ${_bestfile} PARENT_SCOPE)
+endfunction()
+
+#################################################################################
+# LAMMPS C++ interface. We only need the header related parts except on windows.
+add_library(lammps INTERFACE)
+target_include_directories(lammps INTERFACE ${LAMMPS_SOURCE_DIR})
+if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
+  target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a)
+endif()
+
+################################################################################
+# MPI configuration
+if(NOT CMAKE_CROSSCOMPILING)
+  find_package(MPI QUIET)
+  option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
+else()
+  option(BUILD_MPI "Build MPI version" OFF)
+endif()
+
+if(BUILD_MPI)
+  # do not include the (obsolete) MPI C++ bindings which makes
+  # for leaner object files and avoids namespace conflicts
+  set(MPI_CXX_SKIP_MPICXX TRUE)
+  # We use a non-standard procedure to cross-compile with MPI on Windows
+  if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
+    # Download and configure custom MPICH files for Windows
+    message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
+    set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
+    set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
+    set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
+    mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
+    mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+    mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+
+    include(ExternalProject)
+    if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN64_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    else()
+      ExternalProject_Add(mpi4win_build
+        URL     ${MPICH2_WIN32_DEVEL_URL}
+        URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
+        CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
+        BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
+    endif()
+
+    ExternalProject_get_property(mpi4win_build SOURCE_DIR)
+    file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
+    add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
+    set_target_properties(MPI::MPI_CXX PROPERTIES
+      IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
+      INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
+      INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    add_dependencies(MPI::MPI_CXX mpi4win_build)
+
+    # set variables for status reporting at the end of CMake run
+    set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
+    set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
+    set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
+  else()
+    find_package(MPI REQUIRED)
+    option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
+    if(LAMMPS_LONGLONG_TO_LONG)
+      target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
+    endif()
+  endif()
+  target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
+else()
+  add_library(mpi_stubs INTERFACE)
+  target_include_directories(mpi_stubs INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
+  target_link_libraries(lammps INTERFACE mpi_stubs)
+endif()
+
+################################################################################
+# detect if we may enable OpenMP support by default
+set(BUILD_OMP_DEFAULT OFF)
+find_package(OpenMP QUIET)
+if(OpenMP_FOUND)
+  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+  if(HAVE_OMP_H_INCLUDE)
+    set(BUILD_OMP_DEFAULT ON)
+  endif()
+endif()
+
+option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
+
+if(BUILD_OMP)
+  find_package(OpenMP REQUIRED)
+  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+  if(NOT HAVE_OMP_H_INCLUDE)
+    message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
+  endif()
+
+  if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR
+      (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR
+      ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
+      ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
+    # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
+    # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
+    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4)
+  else()
+    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3)
+  endif()
+  target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX)
+endif()
+
+################
+# integer size selection
+set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
+set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
+set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
+validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
+string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
+target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES})
--- a/cmake/Modules/Packages/ML-PACE.cmake
+++ b/cmake/Modules/Packages/ML-PACE.cmake
@ -32,5 +32,6 @@ target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR} ${YAML_CPP_


 target_link_libraries(pace PRIVATE yaml-cpp-pace)
-
-target_link_libraries(lammps PRIVATE pace)
+if(CMAKE_PROJECT_NAME STREQUAL "lammps")
+  target_link_libraries(lammps PRIVATE pace)
+endif()
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@ -46,8 +46,8 @@ set(WIN_PACKAGES
  MISC
  ML-HDNNP
  ML-IAP
-  ML-SNAP
  ML-RANN
+  ML-SNAP
  MOFFF
  MOLECULE
  MOLFILE
@ -56,6 +56,7 @@ set(WIN_PACKAGES
  ORIENT
  PERI
  PHONON
+  PLUGIN
  POEMS
  PTM
  QEQ
--- a/doc/Makefile
+++ b/doc/Makefile
@ -13,7 +13,7 @@ VENV           = $(BUILDDIR)/docenv
 ANCHORCHECK    = $(VENV)/bin/rst_anchor_check
 SPHINXCONFIG   = $(BUILDDIR)/utils/sphinx-config
 MATHJAX        = $(SPHINXCONFIG)/_static/mathjax
-MATHJAXTAG     = 3.2.1
+MATHJAXTAG     = 3.2.2

 PYTHON         = $(word 3,$(shell type python3))
 DOXYGEN        = $(word 3,$(shell type doxygen))
--- a/doc/src/Developer_plugins.rst
+++ b/doc/src/Developer_plugins.rst
@ -276,10 +276,27 @@ Compilation of the plugin can be managed via both, CMake or traditional
 GNU makefiles.  Some examples that can be used as a template are in the
 ``examples/plugins`` folder.  The CMake script code has some small
 adjustments to allow building the plugins for running unit tests with
-them. Another example that converts the KIM package into a plugin can be
-found in the ``examples/kim/plugin`` folder.  No changes to the sources
-of the KIM package themselves are needed; only the plugin interface and
-loader code needs to be added.  This example only supports building with
-CMake, but is probably a more typical example. To compile you need to
-run CMake with -DLAMMPS_SOURCE_DIR=<path/to/lammps/src/folder>.  Other
+them.
+
+Another example that converts the KIM package into a plugin can be found
+in the ``examples/kim/plugin`` folder.  No changes to the sources of the
+KIM package themselves are needed; only the plugin interface and loader
+code needs to be added.  This example only supports building with CMake,
+but is probably a more typical example. To compile you need to run CMake
+with -DLAMMPS_SOURCE_DIR=<path/to/lammps/src/folder>.  Other
 configuration setting are identical to those for compiling LAMMPS.
+
+A second example for a plugin from a package is in the
+``examples/PACKAGES/pace/plugin`` folder that will create a plugin from
+the ML-PACE package.  In this case the bulk of the code is in a static
+external library that is being downloaded and compiled first and then
+combined with the pair style wrapper and the plugin loader.  This
+example also contains a NSIS script that can be used to create an
+Installer package for Windows (the mutual licensing terms of the
+external library and LAMMPS conflict when distributing binaries, so the
+ML-PACE package cannot be linked statically, but the LAMMPS headers
+required to build the plugin are also available under a less restrictive
+license).  This will automatically set the required environment variable
+and launching a (compatible) LAMMPS binary will load and register the
+plugin and the ML-PACE package can then be used as it was linked into
+LAMMPS.
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@ -95,7 +95,7 @@ Miscellaneous tools
   * :ref:`LAMMPS shell <lammps_shell>`
   * :ref:`LAMMPS magic patterns for file(1) <magic>`
   * :ref:`Offline build tool <offline>`
-   * :ref:`singularity <singularity_tool>`
+   * :ref:`singularity/apptainer <singularity_tool>`
   * :ref:`SWIG interface <swig>`
   * :ref:`vim <vim>`

@ -1007,14 +1007,15 @@ Ivanov, at University of Iceland (ali5 at hi.is).

 .. _singularity_tool:

-singularity tool
----------------------------------------
+singularity/apptainer tool
+--------------------------

-The singularity sub-directory contains container definitions files
-that can be used to build container images for building and testing
-LAMMPS on specific OS variants using the `Singularity <https://sylabs.io>`_
-container software. Contributions for additional variants are welcome.
-For more details please see the README.md file in that folder.
+The singularity sub-directory contains container definitions files that
+can be used to build container images for building and testing LAMMPS on
+specific OS variants using the `Apptainer <https://apptainer.org>`_ or
+`Singularity <https://sylabs.io>`_ container software. Contributions for
+additional variants are welcome.  For more details please see the
+README.md file in that folder.

 ----------

--- a/doc/src/pair_e3b.rst
+++ b/doc/src/pair_e3b.rst
@ -50,6 +50,12 @@ Examples
   pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5
   pair_coeff * * e3b preset 2011

+Used in example input script:
+
+.. parsed-literal::
+
+   examples/PACKAGES/e3b/in.e3b-tip4p2005
+
 Description
 """""""""""

@ -68,21 +74,27 @@ The *e3b* style computes an \"explicit three-body\" (E3B) potential for water :r
   0 & r>R_f\\
   \end{cases}

-This potential was developed as a water model that includes the three-body cooperativity of hydrogen bonding explicitly.
-To use it in this way, it must be applied in conjunction with a conventional two-body water model, through *pair_style hybrid/overlay*.
-The three body interactions are split into three types: A, B, and C.
-Type A corresponds to anti-cooperative double hydrogen bond donor interactions.
-Type B corresponds to the cooperative interaction of molecules that both donate and accept a hydrogen bond.
-Type C corresponds to anti-cooperative double hydrogen bond acceptor interactions.
-The three-body interactions are smoothly cutoff by the switching function s(r) between Rs and Rc3.
-The two-body interactions are designed to correct for the effective many-body interactions implicitly included in the conventional two-body potential.
-The two-body interactions are cut off sharply at Rc2, because K3 is typically significantly smaller than K2.
-See :ref:`(Kumar 2008) <Kumar>` for more details.
+This potential was developed as a water model that includes the
+three-body cooperativity of hydrogen bonding explicitly.  To use it in
+this way, it must be applied in conjunction with a conventional two-body
+water model, through pair style :doc:`hybrid/overlay <pair_hybrid>`.  The
+three body interactions are split into three types: A, B, and C.  Type A
+corresponds to anti-cooperative double hydrogen bond donor interactions.
+Type B corresponds to the cooperative interaction of molecules that both
+donate and accept a hydrogen bond.  Type C corresponds to
+anti-cooperative double hydrogen bond acceptor interactions.  The
+three-body interactions are smoothly cutoff by the switching function
+s(r) between Rs and Rc3.  The two-body interactions are designed to
+correct for the effective many-body interactions implicitly included in
+the conventional two-body potential.  The two-body interactions are cut
+off sharply at Rc2, because K3 is typically significantly smaller than
+K2.  See :ref:`(Kumar 2008) <Kumar>` for more details.

-Only a single *pair_coeff* command is used with the *e3b* style.
-The first two arguments must be \* \*.
-The oxygen atom type for the pair style is passed as the only argument to the *pair_style* command, not in the *pair_coeff* command.
-The hydrogen atom type is inferred by the ordering of the atoms.
+Only a single :doc:`pair_coeff <pair_coeff>` command is used with the
+*e3b* style and the first two arguments must be \* \*.  The oxygen atom
+type for the pair style is passed as the only argument to the
+*pair_style* command, not in the *pair_coeff* command.  The hydrogen
+atom type is inferred from the ordering of the atoms.

 .. note::

@ -90,26 +102,41 @@ The hydrogen atom type is inferred by the ordering of the atoms.
   Each water molecule must have consecutive IDs with the oxygen first.
   This pair style does not test that this criteria is met.

-The *pair_coeff* command must have at least one keyword/value pair, as described above.
-The *preset* keyword sets the potential parameters to the values used in :ref:`(Tainter 2011) <Tainter2011>` or :ref:`(Tainter 2015) <Tainter2015>`.
-To use the water models defined in those references, the *e3b* style should always be used in conjunction with an *lj/cut/tip4p/long* style through *pair_style hybrid/overlay*, as demonstrated in the second example above.
-The *preset 2011* option should be used with the :doc:`TIP4P water model <Howto_tip4p>`.
-The *preset 2015* option should be used with the :doc:`TIP4P/2005 water model <Howto_tip4p>`.
-If the *preset* keyword is used, no other keyword is needed.
-Changes to the preset parameters can be made by specifying the *preset* keyword followed by the specific parameter to change, like *Ea*\ .
-Note that the other keywords must come after *preset* in the pair_style command.
-The *e3b* style can also be used to implement any three-body potential of the same form by specifying all the keywords except *neigh*\ : *Ea*, *Eb*, *Ec*, *E2*, *K3*, *K2*, *Rc3*, *Rc2*, *Rs*, and *bondL*\ .
-The keyword *bondL* specifies the intramolecular OH bond length of the water model being used.
-This is needed to include H atoms that are within the cutoff even when the attached oxygen atom is not.
+The *pair_coeff* command must have at least one keyword/value pair, as
+described above.  The *preset* keyword sets the potential parameters to
+the values used in :ref:`(Tainter 2011) <Tainter2011>` or
+:ref:`(Tainter 2015) <Tainter2015>`.  To use the water models defined in
+those references, the *e3b* style should always be used in conjunction
+with an *lj/cut/tip4p/long* style through *pair_style hybrid/overlay*,
+as demonstrated in the second example above.  The *preset 2011* option
+should be used with the :doc:`TIP4P water model <Howto_tip4p>`.  The
+*preset 2015* option should be used with the :doc:`TIP4P/2005 water
+model <Howto_tip4p>`.  If the *preset* keyword is used, no other keyword
+is needed.  Changes to the preset parameters can be made by specifying
+the *preset* keyword followed by the specific parameter to change, like
+*Ea*\ .  Note that the other keywords must come after *preset* in the
+pair_style command.  The *e3b* style can also be used to implement any
+three-body potential of the same form by specifying all the keywords
+except *neigh*\ : *Ea*, *Eb*, *Ec*, *E2*, *K3*, *K2*, *Rc3*, *Rc2*,
+*Rs*, and *bondL*\ .  The keyword *bondL* specifies the intramolecular
+OH bond length of the water model being used.  This is needed to include
+H atoms that are within the cutoff even when the attached oxygen atom is
+not.

-This pair style allocates arrays sized according to the number of pairwise interactions within Rc3.
-To do this it needs an estimate for the number of water molecules within Rc3 of an oxygen atom.
-This estimate defaults to 10 and can be changed using the *neigh* keyword, which takes an integer as an argument.
-If the neigh setting is too small, the simulation will fail with the error "neigh is too small".
-If the neigh setting is too large, the pair style will use more memory than necessary.
+This pair style allocates arrays sized according to the number of
+pairwise interactions within Rc3.  To do this it needs an estimate for
+the number of water molecules within Rc3 of an oxygen atom.  This
+estimate defaults to 10 and can be changed using the *neigh* keyword,
+which takes an integer as an argument.  If the neigh setting is too
+small, the simulation will fail with the error "neigh is too small".  If
+the neigh setting is too large, the pair style will use more memory than
+necessary.

-This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the :doc:`compute pair <compute_pair>` command as a vector of values of length 4.
-The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term.
+This pair style tallies a breakdown of the total E3B potential energy
+into sub-categories, which can be accessed via the :doc:`compute pair
+<compute_pair>` command as a vector of values of length 4.  The 4 values
+correspond to the terms in the first equation above: the E2 term, the Ea
+term, the Eb term, and the Ec term.

 See the examples/PACKAGES/e3b directory for a complete example script.

--- a/doc/src/pair_sw_angle_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@ -23,9 +23,9 @@ Examples

 Used in example input script:

-  .. parsed-literal::
+.. parsed-literal::

-     examples/PACKAGES/manybody_table/in.spce_sw
+   examples/PACKAGES/manybody_table/in.spce_sw


 Description
--- a/doc/src/pair_threebody_table.rst
+++ b/doc/src/pair_threebody_table.rst
@ -27,10 +27,10 @@ Examples

 Used in example input scripts:

-  .. parsed-literal::
+.. parsed-literal::

-     examples/PACKAGES/manybody_table/in.spce
-     examples/PACKAGES/manybody_table/in.spce2
+   examples/PACKAGES/manybody_table/in.spce
+   examples/PACKAGES/manybody_table/in.spce2

 Description
 """""""""""
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@ -56,7 +56,7 @@ Examples
   read_data ../run7/data.polymer.gz
   read_data data.protein fix mycmap crossterm CMAP
   read_data data.water add append offset 3 1 1 1 1 shift 0.0 0.0 50.0
-   read_data data.water add merge 1 group solvent
+   read_data data.water add merge group solvent

 Description
 """""""""""
@ -622,6 +622,8 @@ of analysis.
     - atom-ID molecule-ID atom-type x y z
   * - charge
     - atom-ID atom-type q x y z
+   * - dielectric
+     - atom-ID atom-type q x y z normx normy normz area ed em epsilon curvature
   * - dipole
     - atom-ID atom-type q x y z mux muy muz
   * - dpd
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@ -120,6 +120,7 @@ Antonelli
 api
 Apoorva
 Appl
+apptainer
 Apu
 arallel
 arccos
@ -2369,6 +2370,9 @@ Nord
 norder
 Nordlund
 normals
+normx
+normy
+normz
 Noskov
 noslip
 noticable
--- a/examples/PACKAGES/pace/plugin/CMakeLists.txt
+++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt
@ -0,0 +1,36 @@
+##########################################
+# CMake build system for plugin examples.
+# The is meant to be used as a template for plugins that are
+# distributed independent from the LAMMPS package.
+##########################################
+
+cmake_minimum_required(VERSION 3.10)
+
+project(paceplugin VERSION 1.0 LANGUAGES CXX)
+
+set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR})
+include(CheckIncludeFileCXX)
+include(LAMMPSInterfacePlugin)
+include(ML-PACE)
+
+##########################
+# building the plugins
+
+add_library(paceplugin MODULE paceplugin.cpp ${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace.cpp)
+target_link_libraries(paceplugin PRIVATE pace)
+target_link_libraries(paceplugin PRIVATE lammps)
+target_include_directories(paceplugin PRIVATE ${LAMMPS_SOURCE_DIR}/ML-PACE)
+set_target_properties(paceplugin PROPERTIES PREFIX "" SUFFIX ".so")
+
+# MacOS seems to need this
+if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
+  set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
+elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
+# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
+  set_target_properties(paceplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
+  if(CMAKE_CROSSCOMPILING)
+    set_target_properties(paceplugin  PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
+  endif()
+else()
+  set_target_properties(paceplugin PROPERTIES LINK_FLAGS "-rdynamic")
+endif()
--- a/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake
+++ b/examples/PACKAGES/pace/plugin/LAMMPSInterfacePlugin.cmake
@ -0,0 +1 @@
+../../../../cmake/Modules/LAMMPSInterfacePlugin.cmake
--- a/examples/PACKAGES/pace/plugin/ML-PACE.cmake
+++ b/examples/PACKAGES/pace/plugin/ML-PACE.cmake
@ -0,0 +1 @@
+../../../../cmake/Modules/Packages/ML-PACE.cmake
--- a/examples/PACKAGES/pace/plugin/README.txt
+++ b/examples/PACKAGES/pace/plugin/README.txt
@ -0,0 +1,2 @@
+This folder contains a loader and support files to build the ML-PACE package as plugin.
+For more information please see: https://docs.lammps.org/Developer_plugins.html
--- a/examples/PACKAGES/pace/plugin/lammps-text-logo-wide.bmp
+++ b/examples/PACKAGES/pace/plugin/lammps-text-logo-wide.bmp
--- a/examples/PACKAGES/pace/plugin/lammps.ico
+++ b/examples/PACKAGES/pace/plugin/lammps.ico
--- a/examples/PACKAGES/pace/plugin/paceplugin.cpp
+++ b/examples/PACKAGES/pace/plugin/paceplugin.cpp
@ -0,0 +1,28 @@
+
+#include "lammpsplugin.h"
+#include "version.h"
+
+#include "pair_pace.h"
+
+using namespace LAMMPS_NS;
+
+static Pair *pair_pace_creator(LAMMPS *lmp)
+{
+  return new PairPACE(lmp);
+}
+
+extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+{
+  lammpsplugin_t plugin;
+  lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+
+  // register pace pair style
+  plugin.version = LAMMPS_VERSION;
+  plugin.style = "pair";
+  plugin.name = "pace";
+  plugin.info = "PACE plugin pair style v1.0";
+  plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_pace_creator;
+  plugin.handle = handle;
+  (*register_plugin)(&plugin, lmp);
+}
--- a/examples/PACKAGES/pace/plugin/paceplugin.nsis
+++ b/examples/PACKAGES/pace/plugin/paceplugin.nsis
@ -0,0 +1,157 @@
+#!Nsis Installer Command Script
+#
+# The following external defines are recognized:
+# ${VERSION} = YYYYMMDD
+
+!include "MUI2.nsh"
+!include "FileFunc.nsh"
+
+!define MUI_ICON "lammps.ico"
+!define MUI_UNICON "lammps.ico"
+!define MUI_HEADERIMAGE
+!define MUI_HEADERIMAGE_BITMAP "lammps-text-logo-wide.bmp"
+!define MUI_HEADERIMAGE_RIGHT
+
+Unicode true
+XPStyle on
+
+!include "LogicLib.nsh"
+!addplugindir "envvar/Plugins/x86-unicode"
+!include "x64.nsh"
+
+RequestExecutionLevel user
+
+!macro VerifyUserIsAdmin
+UserInfo::GetAccountType
+pop $0
+${If} $0 != "admin"
+  messageBox mb_iconstop "Administrator rights required!"
+  setErrorLevel 740 ;ERROR_ELEVATION_REQUIRED
+  quit
+${EndIf}
+!macroend
+
+!define PACEPLUGIN "LAMMPS ML-PACE Plugin ${VERSION}"
+OutFile "LAMMPS-ML-PACE-plugin-${VERSION}.exe"
+
+Name "${PACEPLUGIN}"
+InstallDir "$LOCALAPPDATA\${PACEPLUGIN}"
+
+ShowInstDetails show
+ShowUninstDetails show
+SetCompressor lzma
+
+!define MUI_ABORTWARNING
+
+!insertmacro MUI_PAGE_DIRECTORY
+!insertmacro MUI_PAGE_INSTFILES
+
+!insertmacro MUI_UNPAGE_CONFIRM
+!insertmacro MUI_UNPAGE_INSTFILES
+
+!insertmacro MUI_LANGUAGE "English"
+
+function .onInit
+  # Determine if LAMMPS was already installed and check whether it was in 32-bit
+  # or 64-bit. Then look up path to uninstaller and offer to uninstall or quit
+  SetRegView 32
+  ReadRegDWORD $0 HKCU "Software\LAMMPS-ML-PACE" "Bits"
+  SetRegView LastUsed
+  ${If} $0 == "32"
+    SetRegView 32
+  ${ElseIf} $0 == "64"
+    SetRegView 64
+  ${Else}
+    SetRegView 64
+  ${EndIf}
+  ClearErrors
+  ReadRegStr $R0 HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" "UninstallString"
+  SetRegView LastUsed
+  ${If} ${Errors}
+    DetailPrint "LAMMPS ML-PACE plugin not (yet) installed"
+  ${Else}
+    MessageBox MB_YESNO "LAMMPS ML-PACE plugin ($0 bit) is already installed. Uninstall existing version?" /SD IDYES IDNO Quit
+      Pop $R1
+      StrCmp $R1 2 Quit +1
+      Exec $R0
+    Quit:
+      Quit
+  ${EndIf}
+  setShellVarContext all
+functionEnd
+
+Section "${PACEPLUGIN}" SecPaceplugin
+  SectionIn RO
+  # Write LAMMPS installation bitness marker. Always use 32-bit registry view
+  SetRegView 32
+  IntFmt $0 "0x%08X" 64
+  WriteRegDWORD HKCU "Software\LAMMPS-ML-PACE" "Bits" $0
+
+  # Switch to "native" registry view
+  SetRegView 64
+  SetShellVarContext current
+
+  SetOutPath "$INSTDIR"
+  File lammps.ico
+  File paceplugin.so
+
+  # Register Application and its uninstaller
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "DisplayName" "${PACEPLUGIN}"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "Publisher" "The LAMMPS and PACE Developers"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "URLInfoAbout" "lammps.org"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "DisplayIcon" "$INSTDIR\lammps.ico"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "DisplayVersion" "${VERSION}"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "InstallLocation" "$INSTDIR"
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "UninstallString" "$\"$INSTDIR\uninstall.exe$\""
+  WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "QuietUninstallString" "$\"$INSTDIR\uninstall.exe$\" /S"
+
+  ${GetSize} "$INSTDIR" "/S=0K" $0 $1 $2
+  IntFmt $0 "0x%08X" $0
+  WriteRegDWORD HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE" \
+                 "EstimatedSize" "$0"
+
+  # update path variables
+  EnVar::SetHKCU
+  # add to LAMMPS plugin search path
+  EnVar::AddValue "LAMMPS_PLUGIN_PATH" "$INSTDIR"
+
+  WriteUninstaller "$INSTDIR\Uninstall.exe"
+SectionEnd
+
+function un.onInit
+  SetShellVarContext current
+functionEnd
+
+Section "Uninstall"
+  # remove LAMMPS bitness/installation indicator always in 32-bit registry view
+  SetRegView 32
+  DeleteRegKey HKCU "Software\LAMMPS-ML-PACE"
+
+  # unregister extension, and uninstall info
+  SetRegView 64
+  SetShellVarContext current
+  # unregister installation
+  DeleteRegKey HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-ML-PACE"
+
+  # update path variables
+  EnVar::SetHKCU
+  # remove entry from LAMMPS plugin search path
+  EnVar::DeleteValue "LAMMPS_PLUGIN_PATH" "$INSTDIR"
+
+  Delete /REBOOTOK "$INSTDIR\paceplugin.so"
+  Delete /REBOOTOK "$INSTDIR\Uninstall.exe"
+  Delete /REBOOTOK "$INSTDIR\lammps.ico"
+  RMDir /REBOOTOK "$INSTDIR"
+SectionEnd
+
+# Local Variables:
+# mode: sh
+# End:
--- a/examples/kim/plugin/CMakeLists.txt
+++ b/examples/kim/plugin/CMakeLists.txt
@ -6,46 +6,11 @@

 cmake_minimum_required(VERSION 3.10)

-# enforce out-of-source build
-if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
-  message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
-    "Please remove CMakeCache.txt and CMakeFiles first.")
-endif()
-
 project(kimplugin VERSION 1.0 LANGUAGES CXX)

-set(LAMMPS_SOURCE_DIR ""  CACHE PATH "Location of LAMMPS sources folder")
-if(NOT LAMMPS_SOURCE_DIR)
-  message(FATAL_ERROR "Must set LAMMPS_SOURCE_DIR")
-endif()
-
-# by default, install into $HOME/.local (not /usr/local),
-# so that no root access (and sudo) is needed
-if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
-  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
-endif()
-
-# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
-# and prints lots of pointless warnings about "unsafe" functions
-if(MSVC)
-  add_compile_options(/Zc:__cplusplus)
-  add_compile_options(/wd4244)
-  add_compile_options(/wd4267)
-  add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
-endif()
-
-# C++11 is required
-set(CMAKE_CXX_STANDARD 11)
-set(CMAKE_CXX_STANDARD_REQUIRED ON)
-
-# Need -restrict with Intel compilers
-if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
-endif()
-
 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR})
 include(CheckIncludeFileCXX)
-include(LAMMPSInterfaceCXX)
+include(LAMMPSInterfacePlugin)

 ##########################
 # building the plugins
@ -90,9 +55,9 @@ if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
  set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
 elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
 # tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
-  set_target_properties(kimplugin.so PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
+  set_target_properties(kimplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
  if(CMAKE_CROSSCOMPILING)
-    set_target_properties(kimplugin  PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
+    set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
  endif()
 else()
  set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-rdynamic")
--- a/examples/kim/plugin/LAMMPSInterfaceCXX.cmake
+++ b/examples/kim/plugin/LAMMPSInterfaceCXX.cmake
@ -1,88 +0,0 @@
-# Cmake script code to define the LAMMPS C++ interface
-# settings required for building LAMMPS plugins
-
-################################################################################
-# helper function
-function(validate_option name values)
-  string(TOLOWER ${${name}} needle_lower)
-  string(TOUPPER ${${name}} needle_upper)
-  list(FIND ${values} ${needle_lower} IDX_LOWER)
-  list(FIND ${values} ${needle_upper} IDX_UPPER)
-  if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
-    list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
-    message(FATAL_ERROR "\n########################################################################\n"
-      "Invalid value '${${name}}' for option ${name}\n"
-      "\n"
-      "Possible values are:\n"
-      "${POSSIBLE_VALUE_LIST}"
-      "########################################################################")
-  endif()
-endfunction(validate_option)
-
-#################################################################################
-# LAMMPS C++ interface. We only need the header related parts.
-add_library(lammps INTERFACE)
-target_include_directories(lammps INTERFACE ${LAMMPS_SOURCE_DIR})
-if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
-  target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a)
-endif()
-################################################################################
-# MPI configuration
-if(NOT CMAKE_CROSSCOMPILING)
-  set(MPI_CXX_SKIP_MPICXX TRUE)
-  find_package(MPI QUIET)
-  option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
-else()
-  option(BUILD_MPI "Build MPI version" OFF)
-endif()
-
-if(BUILD_MPI)
-  find_package(MPI REQUIRED)
-  option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
-  if(LAMMPS_LONGLONG_TO_LONG)
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
-  endif()
-  target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
-else()
-  target_include_directories(lammps INTERFACE "${LAMMPS_SOURCE_DIR}/STUBS")
-endif()
-
-set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
-set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
-set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
-validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
-string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
-target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES})
-
-################################################################################
-# detect if we may enable OpenMP support by default
-set(BUILD_OMP_DEFAULT OFF)
-find_package(OpenMP QUIET)
-if(OpenMP_FOUND)
-  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
-  if(HAVE_OMP_H_INCLUDE)
-    set(BUILD_OMP_DEFAULT ON)
-  endif()
-endif()
-
-option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
-
-if(BUILD_OMP)
-  find_package(OpenMP REQUIRED)
-  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
-  if(NOT HAVE_OMP_H_INCLUDE)
-    message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
-  endif()
-
-  if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR
-      (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR
-      ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
-      ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
-    # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
-    # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4)
-  else()
-    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3)
-  endif()
-  target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX)
-endif()
--- a/examples/kim/plugin/LAMMPSInterfacePlugin.cmake
+++ b/examples/kim/plugin/LAMMPSInterfacePlugin.cmake
@ -0,0 +1 @@
+../../../cmake/Modules/LAMMPSInterfacePlugin.cmake
--- a/examples/kim/plugin/README.txt
+++ b/examples/kim/plugin/README.txt
@ -0,0 +1,2 @@
+This folder contains a loader and support files to build the KIM package as plugin.
+For more information please see: https://docs.lammps.org/Developer_plugins.html
--- a/examples/plugins/CMakeLists.txt
+++ b/examples/plugins/CMakeLists.txt
@ -32,9 +32,14 @@ else()
  # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
  # and prints lots of pointless warnings about "unsafe" functions
  if(MSVC)
-    add_compile_options(/Zc:__cplusplus)
-    add_compile_options(/wd4244)
-    add_compile_options(/wd4267)
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+      add_compile_options(/Zc:__cplusplus)
+      add_compile_options(/wd4244)
+      add_compile_options(/wd4267)
+      if(LAMMPS_EXCEPTIONS)
+        add_compile_options(/EHsc)
+      endif()
+    endif()
    add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
  endif()
 endif()
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@ -78,9 +78,9 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp)
    "mu", "area", "ed", "em", "epsilon", "curvature", "q_unscaled"};
  fields_create = {"q", "molecule", "num_bond", "num_angle", "num_dihedral", "num_improper",
    "nspecial", "mu", "area", "ed", "em", "epsilon", "curvature", "q_unscaled"};
-  fields_data_atom = { "id", "molecule", "type", "q", "x", "mu3", "area", "ed", "em", "epsilon",
+  fields_data_atom = {"id", "molecule", "type", "q", "x", "mu3", "area", "ed", "em", "epsilon",
    "curvature"};
-  fields_data_vel = {"id v"};
+  fields_data_vel = {"id", "v"};
  // clang-format on

  setup_fields();
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@ -318,7 +318,7 @@ void ComputeStressCartesian::compute_array()
      // Check if inside cut-off
      if (rsq >= cutsq[itype][jtype]) continue;
      pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
-      compute_pressure(fpair, xi1, xi2, xj1, xj2, delx, dely, delz);
+      compute_pressure(fpair, xi1, xi2, delx, dely, delz);
    }
  }

@ -356,8 +356,8 @@ void ComputeStressCartesian::compute_array()
  }
 }

-void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj,
-                                              double yj, double delx, double dely, double delz)
+void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double delx,
+                                              double dely, double delz)
 {
  int bin1, bin2, next_bin1, next_bin2;
  double la = 0.0, lb = 0.0, l_sum = 0.0;
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.h
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.h
@ -41,7 +41,7 @@ class ComputeStressCartesian : public Compute {
  double *dens, *pkxx, *pkyy, *pkzz, *pcxx, *pcyy, *pczz;
  double *tdens, *tpkxx, *tpkyy, *tpkzz, *tpcxx, *tpcyy, *tpczz;
  class NeighList *list;
-  void compute_pressure(double, double, double, double, double, double, double, double);
+  void compute_pressure(double, double, double, double, double, double);
 };

 }    // namespace LAMMPS_NS
--- a/src/EXTRA-DUMP/dump_xtc.cpp
+++ b/src/EXTRA-DUMP/dump_xtc.cpp
@ -433,10 +433,10 @@ int xdropen(XDR *xdrs, const char *filename, const char *type)
    return 0;
  }
  if (*type == 'w' || *type == 'W') {
-    type = (char *) "w+";
+    type = (char *) "wb+";
    lmode = XDR_ENCODE;
  } else {
-    type = (char *) "r";
+    type = (char *) "rb";
    lmode = XDR_DECODE;
  }
  xdrfiles[xdrid] = fopen(filename, type);
--- a/src/KOKKOS/pair_reaxff_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxff_kokkos.cpp
@ -2628,7 +2628,7 @@ int PairReaxFFKokkos<DeviceType>::preprocess_angular(int i, int itype, int j_sta
 template<class DeviceType>
 template<bool POPULATE>
 KOKKOS_INLINE_FUNCTION
-int PairReaxFFKokkos<DeviceType>::preprocess_torsion(int i, int /*itype*/, int itag,
+int PairReaxFFKokkos<DeviceType>::preprocess_torsion(int i, int /*itype*/, tagint itag,
  F_FLOAT xtmp, F_FLOAT ytmp, F_FLOAT ztmp, int j_start, int j_end, int location_torsion) const {

  // in reaxff_torsion_angles: j = i, k = j, i = k;
--- a/src/KOKKOS/pair_reaxff_kokkos.h
+++ b/src/KOKKOS/pair_reaxff_kokkos.h
@ -257,7 +257,7 @@ class PairReaxFFKokkos : public PairReaxFF {
  // Abstraction for counting and populating torsion intermediated
  template<bool POPULATE>
  KOKKOS_INLINE_FUNCTION
-  int preprocess_torsion(int, int, int, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const;
+  int preprocess_torsion(int, int, tagint, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const;

  template<int NEIGHFLAG, int EVFLAG>
  KOKKOS_INLINE_FUNCTION
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@ -273,7 +273,7 @@ void FixWidom::init()

  triclinic = domain->triclinic;

-  ave_widom_chemical_potential = 0;
+  ave_widom_chemical_potential = 0.0;

  if (region) volume = region_volume;
  else volume = domain->xprd * domain->yprd * domain->zprd;
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@ -315,7 +315,9 @@

 // Enable minimal optimizations for more compact code in debug mode.
 FMT_GCC_PRAGMA("GCC push_options")
-#ifndef __OPTIMIZE__
+// LAMMPS CUSTOMIZATION: suppress warning about pragma with KOKKOS
+#if !defined(__OPTIMIZE__) && !defined(LMP_KOKKOS)
+// END LAMMPS CUSTOMIZATION
 FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
 #endif

--- a/tools/singularity/README.md
+++ b/tools/singularity/README.md
@ -1,17 +1,19 @@
-# Singularity container definitions for compiling/testing LAMMPS
+# Apptainer (aka Singularity) container definitions for compiling/testing LAMMPS

 The *.def files in this folder can be used to build container images
-for [Singularity](https://sylabs.io), suitable for compiling and testing
+for [Apptainer](https://apptainer.org) (previously called
+[Singularity](https://sylabs.io)), suitable for compiling and testing
 LAMMPS on a variety of OS variants with support for most standard
 packages and - for some of them - also building/spellchecking the manual
-in all supported formats. This allows to test and debug LAMMPS code on
+in all supported formats.  This allows to test and debug LAMMPS code on
 different OS variants without doing a full installation on your development
 workstation, e.g. when bugs are reported that can only be reproduced on
 a specific OS or with specific (mostly older) versions of tools,
 compilers, or libraries.

 Here is a workflow for testing a compilation of LAMMPS with a locally
-built CentOS 7.x singularity container.
+built CentOS 7.x Singularity container.  For Apptainer replace the
+`singularity` command with `apptainer`.

 ```
 cd some/work/directory
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@ -3,7 +3,7 @@ From: ubuntu:18.04

 %environment
    export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.2/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
 %post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update
@ -22,10 +22,10 @@ From: ubuntu:18.04
    apt install -y cmake

    ###########################################################################
-    # ROCm 5.1.2
+    # ROCm 5.1.3
    ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/22.10.2/ubuntu/bionic/amdgpu-install_22.10.2.50102-1_all.deb
-    apt-get install -y ./amdgpu-install_22.10.2.50102-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/bionic/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb

    apt-get update
    apt-get install --no-install-recommends -y \
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@ -2,11 +2,11 @@ BootStrap: docker
 From: ubuntu:18.04

 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.5
-    export CUDA_PATH=/usr/local/cuda-11.5
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export CUDADIR=/usr/local/cuda-11.7
+    export CUDA_PATH=/usr/local/cuda-11.7
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
+    export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update
@ -27,8 +27,8 @@ From: ubuntu:18.04
    ###########################################################################
    # ROCm 4.5
    ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
-    apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb

    apt-get update
    apt-get install --no-install-recommends -y \
@ -122,11 +122,11 @@ From: ubuntu:18.04

    wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin
    mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600
-    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub
+    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub
    add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
    apt-get update

-    export CUDA_PKG_VERSION=11.5
+    export CUDA_PKG_VERSION=11.7

    apt-get install -y --no-install-recommends \
        cuda-libraries-${CUDA_PKG_VERSION} \
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@ -3,7 +3,7 @@ From: ubuntu:20.04

 %environment
    export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.2/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
 %post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update
@ -13,10 +13,10 @@ From: ubuntu:20.04
    apt-get install --no-install-recommends -y software-properties-common

    ###########################################################################
-    # ROCm 5.1.2
+    # ROCm 5.1.3
    ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/22.10.2/ubuntu/focal/amdgpu-install_22.10.2.50102-1_all.deb
-    apt-get install -y ./amdgpu-install_22.10.2.50102-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb

    apt-get update
    apt-get install --no-install-recommends -y \
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@ -2,11 +2,11 @@ BootStrap: docker
 From: ubuntu:20.04

 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.5
-    export CUDA_PATH=/usr/local/cuda-11.5
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export CUDADIR=/usr/local/cuda-11.7
+    export CUDA_PATH=/usr/local/cuda-11.7
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-5.1.3/llvm/lib
+    export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update
@ -15,10 +15,10 @@ From: ubuntu:20.04
    apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates

    ###########################################################################
-    # ROCm 4.5
+    # ROCm 5.1.3
    ###########################################################################
-    wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
-    apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
+    wget https://repo.radeon.com/amdgpu-install/22.10.3/ubuntu/focal/amdgpu-install_22.10.3.50103-1_all.deb
+    apt-get install -y ./amdgpu-install_22.10.3.50103-1_all.deb

    apt-get update
    apt-get install --no-install-recommends -y \
@ -109,7 +109,7 @@ From: ubuntu:20.04

    wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-ubuntu2004.pin
    mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600
-    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/7fa2af80.pub
+    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/3bf863cc.pub
    add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /"
    apt-get update

--- a/tools/valgrind/OpenMP.supp
+++ b/tools/valgrind/OpenMP.supp
@ -134,3 +134,31 @@
   fun:GOMP_parallel
   obj:*
 }
+{
+   OpnMP_open_part1
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:malloc
+   ...
+   fun:openaux
+   ...
+   fun:dl_open_worker_begin
+   ...
+   fun:dl_open_worker
+   ...
+   fun:_dl_open
+}
+{
+   OpnMP_open_part2
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:calloc
+   ...
+   fun:openaux
+   ...
+   fun:dl_open_worker_begin
+   ...
+   fun:dl_open_worker
+   ...
+   fun:_dl_open
+}
--- a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
@ -1,6 +1,5 @@
 ---
 lammps_version: 4 May 2022
-tags: generated
 date_generated: Wed Jun  1 15:17:22 2022
 epsilon: 1e-12
 skip_tests: single
--- a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
@ -1,6 +1,5 @@
 ---
 lammps_version: 4 May 2022
-tags: generated
 date_generated: Wed Jun  1 15:28:13 2022
 epsilon: 1e-05
 skip_tests: single
--- a/unittest/force-styles/tests/manybody-pair-pace_product.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_product.yaml
@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:48 2022
-epsilon: 5e-13
+epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
  pair pace
--- a/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
+++ b/unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
@ -1,7 +1,7 @@
 ---
 lammps_version: 10 Mar 2021
 date_generated: Wed Apr  7 19:30:07 2021
-epsilon: 5e-13
+epsilon: 1e-12
 prerequisites: ! |
  pair pace
 pre_commands: ! |
				`@ -0,0 +1 @@`
				`../../../../cmake/Modules/LAMMPSInterfacePlugin.cmake`
				`@ -0,0 +1 @@`
				`../../../../cmake/Modules/Packages/ML-PACE.cmake`
				`@ -0,0 +1 @@`
				`../../../cmake/Modules/LAMMPSInterfacePlugin.cmake`