comphy-lab · pull · Aug 4, 2026 · Jun 10, 2026 · Jun 11, 2026 · Jun 11, 2026
diff --git a/.github/instructions/force-style-tests.instructions.md b/.github/instructions/force-style-tests.instructions.md
@@ -41,3 +41,8 @@ Unit tests are CTest-based; build with `-D ENABLE_TESTING=on`, run with
   reference data with `-g`/`-u`, then re-run CMake so new files register with CTest.
 - Verify new force styles against numerical differentiation (`fix numdiff`) where
   possible; see `.github/dev-docs/testing-and-verification.md`.
+- The generators add a `generated` entry to the `tags:` line of newly written
+  files on purpose: it marks reference data that has not been reviewed yet and
+  makes such files easy to find with grep.  Remove the tag as the LAST step,
+  after the reference data has been reviewed and validated -- never leave it in
+  a file you commit as finished work.
diff --git a/.github/release_steps.md b/.github/release_steps.md
@@ -42,6 +42,9 @@ https://downloads.lammps.org/analysis/
 If needed, a bug-fix pull request should be created and merged to clear
 pending issues.
 
+As of July 4th, 2026 the post-merge test results are summarized on
+the LAMMPS Testing Dashboard at: https://lammps.github.io/lammps-test-results/
+
 ### Create release on GitHub
 
 When all pending pull requests for the release are merged and have

diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml
@@ -3,6 +3,8 @@ name: "Full Regression Test"
 
 on:
   workflow_dispatch:
+  schedule:
+    - cron: "25 4 * * MON,THU"
 
 jobs:
   build:

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
@@ -247,6 +247,16 @@ elseif(CMAKE_CXX_COMPILER_ID STREQUAL "Clang" AND CMAKE_CXX_COMPILER_VERSION VER
   target_link_libraries(lammps PRIVATE c++fs)
 endif()
 
+# zlib is used by multiple packages and by the VTK file writer in the core, so
+# we look for it once here instead of repeating the search in each package file.
+find_package(ZLIB QUIET)
+option(WITH_ZLIB "Enable compression support via the zlib library" ${ZLIB_FOUND})
+if(WITH_ZLIB)
+  find_package(ZLIB REQUIRED)
+  target_compile_definitions(lammps PRIVATE -DLAMMPS_ZLIB)
+  target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
+endif()
+
 # tell CMake to export all symbols to a .dll on Windows with MinGW cross-compilers
 if(BUILD_SHARED_LIBS AND (CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
   set_target_properties(lammps PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
@@ -350,7 +360,6 @@ set(STANDARD_PACKAGES
   TALLY
   UEF
   VORONOI
-  VTK
   YAFF)
 
 set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT INTEL OPENMP)
@@ -562,6 +571,9 @@ if(PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS OR PKG_
     file(GLOB LINALG_SOURCES CONFIGURE_DEPENDS ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.cpp)
     add_library(linalg STATIC ${LINALG_SOURCES})
     set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE})
+    if(LAMMPS_CXX_COMPILER_NAME STREQUAL "hipcc")
+      target_compile_options(linalg PRIVATE "$<$<COMPILE_LANGUAGE:CXX>:SHELL:-x c++>")
+    endif()
     set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")
     set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")
     target_link_libraries(lammps PRIVATE linalg)
@@ -570,7 +582,6 @@ if(PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS OR PKG_
   endif()
 endif()
 
-
 find_program(GZIP_EXECUTABLE gzip)
 find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE)
 option(WITH_GZIP "Enable GZIP support" ${GZIP_FOUND})
@@ -582,7 +593,6 @@ if(WITH_GZIP)
   endif()
 endif()
 
-
 if(BUILD_SHARED_LIBS)
   set(CONFIGURE_REQUEST_PIC "--with-pic")
   set(CMAKE_REQUEST_PIC "-DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}")
@@ -594,7 +604,7 @@ else()
 endif()
 
 foreach(PKG_WITH_INCL GRAPHICS KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF
-        PLUMED QMMM ML-QUIP ML-RUNNER SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND MBX)
+        PLUMED QMMM ML-QUIP ML-RUNNER SCAFACOS MACHDYN KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND MBX)
   if(PKG_${PKG_WITH_INCL})
     include(Packages/${PKG_WITH_INCL})
   endif()
@@ -789,6 +799,20 @@ set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h command.h compute.h
 set(LAMMPS_FMT_HEADERS core.h format.h)
 set(LAMMPS_JSON_HEADERS json_fwd.hpp json.hpp)
 
+# The ROCm hipcc wrapper compiles every .cpp in HIP language mode by default,
+# which triggers an extra device-code compilation pass (e.g. --offload-arch=gfxNNN)
+# and applies HIP host/device call restrictions even to the host pass.  The LAMMPS
+# host library and executable contain no HIP device code, but some host-only headers
+# - most notably the bundled nlohmann/json - use template metaprogramming that clang
+# rejects in HIP language mode: its is_detected SFINAE disables the JSON conversion
+# operators, breaking molecule.cpp, info.cpp, library.cpp, and others.  Force these
+# translation units to be compiled as plain C++ so hipcc skips the HIP passes for
+# them.  The GPU kernel library (lib/gpu) is built by separate targets and keeps HIP.
+if(LAMMPS_CXX_COMPILER_NAME STREQUAL "hipcc")
+  target_compile_options(lammps PRIVATE "$<$<COMPILE_LANGUAGE:CXX>:SHELL:-x c++>")
+  target_compile_options(lmp PRIVATE "$<$<COMPILE_LANGUAGE:CXX>:SHELL:-x c++>")
+endif()
+
 set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
 set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
 set_target_properties(lammps PROPERTIES PREFIX "lib")

diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake
@@ -19,7 +19,9 @@ target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
 # The line below is needed to locate math_eigen_impl.h
 target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR})
 target_link_libraries(lammps PRIVATE colvars)
-
+if(LAMMPS_CXX_COMPILER_NAME STREQUAL "hipcc")
+  target_compile_options(colvars PRIVATE "$<$<COMPILE_LANGUAGE:CXX>:SHELL:-x c++>")
+endif()
 if(BUILD_OMP)
   # Enable OpenMP for Colvars as well
   target_compile_options(colvars PRIVATE ${OpenMP_CXX_FLAGS})

diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake
@@ -1,10 +1,9 @@
-find_package(ZLIB)
-if(NOT ZLIB_FOUND)
+# zlib is searched for in the top level CMakeLists.txt file
+if(NOT WITH_ZLIB)
   message(WARNING "No Zlib development support found. Disabling COMPRESS package...")
   set(PKG_COMPRESS OFF CACHE BOOL "" FORCE)
   return()
 endif()
-target_link_libraries(lammps PRIVATE ZLIB::ZLIB)
 
 find_package(PkgConfig QUIET)
 if(PkgConfig_FOUND)

diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
@@ -434,8 +434,8 @@ elseif(GPU_API STREQUAL "HIP")
 
   if(HIP_USE_DEVICE_SORT)
     if(HIP_PLATFORM STREQUAL "amd")
-      # newer version of ROCm (5.1+) require c++14 for rocprim
-      set_property(TARGET gpu PROPERTY CXX_STANDARD 14)
+      # ROCm 5.1+ requires c++14 for rocprim; ROCm 6+/7+ rocprim requires c++17
+      set_property(TARGET gpu PROPERTY CXX_STANDARD 17)
     endif()
     # add hipCUB
     find_package(hipcub REQUIRED)

diff --git a/cmake/Modules/Packages/GRAPHICS.cmake b/cmake/Modules/Packages/GRAPHICS.cmake
@@ -8,17 +8,19 @@ if(WITH_JPEG)
   target_link_libraries(lammps PRIVATE JPEG::JPEG)
 endif()
 
+# zlib is searched for in the top level CMakeLists.txt file
 find_package(PNG QUIET)
-find_package(ZLIB QUIET)
-if(PNG_FOUND AND ZLIB_FOUND)
+if(PNG_FOUND AND WITH_ZLIB)
   option(WITH_PNG "Enable PNG support" ON)
 else()
   option(WITH_PNG "Enable PNG support" OFF)
 endif()
 if(WITH_PNG)
+  if(NOT WITH_ZLIB)
+    message(FATAL_ERROR "PNG support requires zlib. Please enable WITH_ZLIB or disable WITH_PNG")
+  endif()
   find_package(PNG REQUIRED)
-  find_package(ZLIB REQUIRED)
-  target_link_libraries(lammps PRIVATE PNG::PNG ZLIB::ZLIB)
+  target_link_libraries(lammps PRIVATE PNG::PNG)
   target_compile_definitions(lammps PRIVATE -DLAMMPS_PNG)
 endif()
 

diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
@@ -146,6 +146,16 @@ else()
 endif()
 target_compile_definitions(lammps PUBLIC $<BUILD_INTERFACE:LMP_KOKKOS>)
 
+# In a GPU-enabled Kokkos build every translation unit is processed by the
+# device compiler, so expose LMP_KOKKOS_GPU to all of LAMMPS -- not only files
+# that include kokkos_type.h.  This lets non-KOKKOS host code avoid constructs
+# that only work on the host, e.g. file-scope "const" tables of host function
+# pointers, which clang implicitly shadows into device memory and then fails to
+# link
+if(Kokkos_ENABLE_CUDA OR Kokkos_ENABLE_HIP OR Kokkos_ENABLE_SYCL OR Kokkos_ENABLE_OPENMPTARGET)
+  target_compile_definitions(lammps PUBLIC $<BUILD_INTERFACE:LMP_KOKKOS_GPU>)
+endif()
+
 set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
 set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
                        ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp

diff --git a/cmake/Modules/Packages/LEPTON.cmake b/cmake/Modules/Packages/LEPTON.cmake
@@ -22,6 +22,9 @@ add_library(lepton STATIC ${LEPTON_SOURCES} ${ASMJIT_SOURCES})
 set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE})
 target_compile_definitions(lepton PUBLIC LEPTON_BUILDING_STATIC_LIBRARY=1)
 target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR}/include)
+if(LAMMPS_CXX_COMPILER_NAME STREQUAL "hipcc")
+  target_compile_options(lepton PRIVATE "$<$<COMPILE_LANGUAGE:CXX>:SHELL:-x c++>")
+endif()
 if(CMAKE_SYSTEM_NAME STREQUAL "Linux")
   find_library(LIB_RT rt QUIET)
   target_link_libraries(lepton PUBLIC ${LIB_RT})

diff --git a/cmake/Modules/Packages/VTK.cmake b/cmake/Modules/Packages/VTK.cmake
diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake
@@ -94,7 +94,6 @@ set(ALL_PACKAGES
   TALLY
   UEF
   VORONOI
-  VTK
   YAFF)
 
 foreach(PKG ${ALL_PACKAGES})

diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake
@@ -96,7 +96,6 @@ set(ALL_PACKAGES
   TALLY
   UEF
   VORONOI
-  VTK
   YAFF)
 
 foreach(PKG ${ALL_PACKAGES})

diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake
@@ -24,8 +24,7 @@ set(PACKAGES_WITH_LIB
   PYTHON
   QMMM
   SCAFACOS
-  VORONOI
-  VTK)
+  VORONOI)
 
 foreach(PKG ${PACKAGES_WITH_LIB})
   set(PKG_${PKG} OFF CACHE BOOL "" FORCE)

diff --git a/doc/doxygen/Doxyfile.in b/doc/doxygen/Doxyfile.in
@@ -433,6 +433,8 @@ INPUT                  = @LAMMPS_SOURCE_DIR@/utils.cpp                 \
                          @LAMMPS_SOURCE_DIR@/potential_file_reader.h   \
                          @LAMMPS_SOURCE_DIR@/stl_reader.cpp            \
                          @LAMMPS_SOURCE_DIR@/stl_reader.h              \
+                         @LAMMPS_SOURCE_DIR@/vtk_writer.cpp            \
+                         @LAMMPS_SOURCE_DIR@/vtk_writer.h              \
                          @LAMMPS_SOURCE_DIR@/label_map.cpp             \
                          @LAMMPS_SOURCE_DIR@/label_map.h               \
                          @LAMMPS_SOURCE_DIR@/my_page.cpp               \

diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
@@ -68,7 +68,6 @@ This is the list of packages that may require additional steps.
    * :ref:`RHEO <rheo>`
    * :ref:`SCAFACOS <scafacos>`
    * :ref:`VORONOI <voronoi>`
-   * :ref:`VTK <vtk>`
 
 ----------
 
@@ -2053,32 +2052,3 @@ To build with this package, you must download and build the
 
       The SCAFACOS package no longer supports the traditional make build.
       You need to build LAMMPS with CMake.
-
-----------
-
-.. _vtk:
-
-VTK package
--------------------------------
-
-To build with this package you must have the VTK library installed on
-your system.
-
-.. tabs::
-
-   .. tab:: CMake build
-
-      No additional settings are needed besides ``-D PKG_VTK=yes``.
-
-      This should auto-detect the VTK library if it is installed on your
-      system at standard locations.  Several advanced VTK options exist
-      if you need to specify where it was installed.  Use the ``ccmake``
-      (terminal window) or ``cmake-gui`` (graphical) tools to see these
-      options and set them interactively from their user interfaces.
-
-   .. tab:: Traditional make
-
-      .. versionchanged:: 10Sep2025
-
-      The VTK package no longer supports the traditional make build.
-      You need to build LAMMPS with CMake.
diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst
@@ -65,7 +65,6 @@ packages:
    * :ref:`RHEO <rheo>`
    * :ref:`SCAFACOS <scafacos>`
    * :ref:`VORONOI <voronoi>`
-   * :ref:`VTK <vtk>`
 
 The mechanism for including packages is simple but different for the CMake
 build system in comparison to the traditional make build.

diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
@@ -102,7 +102,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT.
    * :doc:`eam/cd/old <pair_eam>`
    * :doc:`eam/fs (gikot) <pair_eam>`
    * :doc:`eam/fs/apip <pair_eam_apip>`
-   * :doc:`eam/he <pair_eam>`
+   * :doc:`eam/he (gkot) <pair_eam>`
    * :doc:`eam/apip <pair_eam_apip>`
    * :doc:`edip (o) <pair_edip>`
    * :doc:`edip/multi <pair_edip>`

diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst
@@ -17,6 +17,15 @@ stop LAMMPS and print a suitable error message in most cases, when a
 style/command is used that has been removed or will replace the command
 with the direct alternative (if available) and print a warning.
 
+VTK package
+-----------
+
+.. versionremoved:: TBD
+
+The VTK package has been removed since :doc:`dump style vtk <dump_vtk>`
+no longer requires the VTK libraries and has thus been moved to the
+:ref:`EXTRA-DUMP <PKG-EXTRA-DUMP>` package.
+
 ML-RANN package
 ---------------
-Original file line number
+Diff line change
@@ Expand Up / @@ -3,6 +3,8 @@ name: "Full Regression Test" @@
     on:
       workflow_dispatch:
+      schedule:
+        - cron: "25 4 * * MON,THU"
     jobs:
       build:
@@ Expand Down @@