ACE grid computes with validation examples

.github/CODEOWNERS

@@ -71,7 +71,10 @@ src/EXTRA-COMMAND/group_ndx.*       @akohlmey
 src/EXTRA-COMMAND/ndx_group.*       @akohlmey
 src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel
 src/EXTRA-COMPUTE/compute_born_matrix.* @Bibobu @athomps
+src/EXTRA-DUMP/dump_extxyz.*          @fxcoudert
 src/EXTRA-FIX/fix_deform_pressure.* @jtclemm
+src/EXTRA-PAIR/pair_dispersion_d3.* @soniasolomoni @arthurfl
+src/EXTRA-PAIR/d3_parameters.h      @soniasolomoni @arthurfl
 src/MISC/*_tracker.*                @jtclemm
 src/MC/fix_gcmc.*                   @athomps
 src/MC/fix_sgcmc.*                  @athomps

.github/workflows/check-cpp23.yml

@@ -1,4 +1,4 @@
-# GitHub action to build LAMMPS on Linux with gcc and C++23
+# GitHub action to build LAMMPS on Linux with gcc or clang and C++23
 name: "Check for C++23 Compatibility"
 
 on:
@@ -11,11 +11,19 @@ on:
 
   workflow_dispatch:
 
+concurrency:
+  group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: ${{github.event_name == 'pull_request'}}
+
 jobs:
   build:
     name: Build with C++23 support enabled
     if: ${{ github.repository == 'lammps/lammps' }}
     runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 2
+      matrix:
+        idx: [ gcc, clang ]
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache
 
@@ -29,8 +37,11 @@ jobs:
       run: |
         sudo apt-get update
         sudo apt-get install -y ccache \
-                                libeigen3-dev \
+                                clang \
                                 libcurl4-openssl-dev \
+                                libeigen3-dev \
+                                libfftw3-dev \
+                                libomp-dev \
                                 mold \
                                 mpi-default-bin \
                                 mpi-default-dev \
@@ -44,8 +55,8 @@ jobs:
       uses: actions/cache@v4
       with:
         path: ${{ env.CCACHE_DIR }}
-        key: linux-cpp23-ccache-${{ github.sha }}
-        restore-keys: linux-cpp23-ccache-
+        key: linux-cpp23-ccache-${{ matrix.idx }}-${{ github.sha }}
+        restore-keys: linux-cpp23-ccache-${{ matrix.idx }}
 
     - name: Building LAMMPS via CMake
       shell: bash
@@ -58,14 +69,14 @@ jobs:
         cmake -S cmake -B build \
               -C cmake/presets/most.cmake \
               -C cmake/presets/kokkos-openmp.cmake \
+              -C cmake/presets/${{ matrix.idx }}.cmake \
               -D CMAKE_CXX_STANDARD=23 \
-              -D CMAKE_CXX_COMPILER=g++ \
-              -D CMAKE_C_COMPILER=gcc \
               -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
               -D CMAKE_C_COMPILER_LAUNCHER=ccache \
               -D CMAKE_BUILD_TYPE=Debug \
               -D CMAKE_CXX_FLAGS_DEBUG="-Og -g" \
               -D DOWNLOAD_POTENTIALS=off \
+              -D FFT=KISS \
               -D BUILD_MPI=on \
               -D BUILD_SHARED_LIBS=on \
               -D BUILD_TOOLS=off \

.github/workflows/check-vla.yml

@@ -77,7 +77,7 @@ jobs:
               -D PKG_MDI=on \
               -D PKG_MANIFOLD=on \
               -D PKG_ML-PACE=on \
-              -D PKG_ML-RANN=off \
+              -D PKG_ML-RANN=on \
               -D PKG_MOLFILE=on \
               -D PKG_RHEO=on \
               -D PKG_PTM=on \

.github/workflows/style-check.yml

@@ -35,3 +35,4 @@ jobs:
          make check-permissions
          make check-homepage
          make check-errordocs
+         make check-fmtlib

LATTEQEQ_prntchrg/.codecov.yml

@@ -0,0 +1,19 @@
+coverage:
+  precision: 2
+  round: down
+  range: "0...100"
+
+  status:
+    project:
+      default: on
+    patch:
+      default: on
+    changes:
+      default: off
+
+comment:
+  layout: "header, reach, diff, flags, files, footer"
+  behavior: default
+  require_changes: no
+  require_base: no
+  require_head: yes

LATTEQEQ_prntchrg/.travis.yml

@@ -0,0 +1,60 @@
+language: c
+
+sudo: required
+
+sources:
+  - ubuntu-toolchain-r-test
+  - llvm-toolchain-precise-3.6
+
+os:
+  - linux
+
+before_install:
+  - export LATTEPATH=`pwd`
+  - sudo apt-get install gfortran libblas-dev liblapack-dev
+  - sudo apt-get install python gcc g++ curl
+  - cd; git clone --depth=1 https://github.com/lanl/qmd-progress.git
+  - cd; git clone --depth=1 https://github.com/lanl/bml.git
+  - cd; git clone --depth=1 https://github.com/lammps/lammps.git
+  - pip install --user codecov
+
+  # Install BML, PROGRESS and LAMMPS
+  - cd; cd bml; CC=gcc FC=gfortran CMAKE_BUILD_TYPE=Release BLAS_VENDOR=GNU BML_OPENMP=yes BML_TESTING=no ./build.sh configure
+  - cd; cd bml/build; make; make install
+  - cd; cd qmd-progress; CC=gcc FC=gfortran PROGRESS_MPI=no PROGRESS_TESTING=yes BLAS_VENDOR=GNU CMAKE_PREFIX_PATH=~/bml/install PROGRESS_OPENMP=yes ./build.sh configure
+  - cd; cd qmd-progress/build; make; make install
+  # Lammps installation
+  - cd; cd lammps/lib/latte; ln -s $LATTEPATH/src/latte_c_bind.o filelink.o ; ln -s $LATTEPATH/src includelink ; ln -s $LATTEPATH liblink
+  - cd; cd lammps/lib/latte; cp Makefile.lammps.gfortran Makefile.lammps
+  - cd; cd lammps/lib/latte; echo "latte_SYSLIB  += -fprofile-arcs -ftest-coverage -O0" >> Makefile.lammps  
+  - cd; cd lammps/src/; if [[ ${LATTE_CMAKE} != yes ]]; then make yes-latte; make yes-molecule; fi
+  - cd; cd lammps/src/; if [[ ${LATTE_CMAKE} != yes ]]; then sed -i "s/-g -O3/-g -O3 -std=c++11/g" MAKE/Makefile.serial; fi
+
+before_script:
+  - cd; cd $LATTEPATH
+
+env:
+  - OPTIONS="CVR=ON" TEST="" CHOICES=gfort.lapack
+  - OPTIONS="CVR=ON PROGRESS=ON" TEST="" CHOICES=gfort.lapack
+  - OPTIONS="CVR=ON MAKELIB=ON lammps" TEST="_lmp" CHOICES=gfort.lapack
+  - LATTE_CMAKE=yes CMAKE_WITH_PROGRESS=yes
+  - LATTE_CMAKE=yes LAMMPS_CMAKE=yes
+  - LATTE_PERFORMANCE=yes TEST="" CHOICES=gfort.lapack
+
+script:
+  -  cp -f -v ./makefiles/makefile.CHOICES.${CHOICES:-gfort.lapack} makefile.CHOICES
+  -  if [[ ! ${LATTE_CMAKE} ]]; then
+       make ${OPTIONS} && make test${TEST}; 
+     else
+       mkdir build && cd build && cmake ../cmake -DCMAKE_INSTALL_PREFIX=$HOME/latte/install -DPROGRESS=${CMAKE_WITH_PROGRESS} -DOPENMP=${CMAKE_WITH_PROGRESS} -DCMAKE_PREFIX_PATH="$HOME/bml/install;$HOME/qmd-progress/install" && make && make install && 
+       if [[ ${LAMMPS_CMAKE} ]]; then
+         cd $HOME/lammps && mkdir build && cd build && cmake ../cmake -DPKG_MOLECULE=ON -DPKG_LATTE=ON -DCMAKE_PREFIX_PATH=$HOME/latte/install -DCMAKE_CXX_STANDARD=11 && make;
+       fi
+     fi
+
+after_success:
+  - bash <(curl -s https://codecov.io/bash) -v -X gcov
+  - codecov
+
+cache:
+  - ccache

LATTEQEQ_prntchrg/AUTHORS

@@ -0,0 +1,15 @@
+Nick Bock T-1
+Josh Coe T-1
+Aditi Krishnapriyan T-1
+Matt Kroonblawd T-1
+Adam Lang T-1
+Enrique Martinez MST-8
+Sue Mniszewski CCS-3
+Christian Negre T-1
+Ed Sanville T-1
+Mitch Wood T-1
+Ping Yang T-1
+Anders Niklasson T-1
+Marc Cawkwell T-1
+
+Los Alamos National Laboratory