Merge branch 'develop' into fix_elastic_born_silicon

Author: akohlmey

.github/workflows/check-cpp23.yml

@@ -62,7 +62,7 @@ jobs:
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv linuxenv
         source linuxenv/bin/activate
         python3 -m pip install numpy

.github/workflows/check-gnu-make.yml

@@ -0,0 +1,66 @@
+# GitHub action to build LAMMPS on Linux with traditional build system
+name: "Check legacy GNU Make build"
+
+on:
+  push:
+    branches:
+      - develop
+      - maintenance
+  pull_request:
+    branches:
+      - develop
+
+  workflow_dispatch:
+
+jobs:
+  build:
+    name: Build with GNU Make
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+    env:
+      CCACHE_DIR: ${{ github.workspace }}/.ccache
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v5
+      with:
+        fetch-depth: 2
+
+    - name: Install extra Linux packages
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y ccache \
+                                libeigen3-dev \
+                                libcurl4-openssl-dev \
+                                mpi-default-bin \
+                                mpi-default-dev
+
+    - name: Set up ccache
+      uses: actions/cache@v4
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: linux-gnu-ccache-${{ github.sha }}
+        restore-keys: linux-gnu-ccache-
+
+    - name: Install optional LAMMPS packages
+      shell: bash
+      working-directory: src
+      run: make yes-most
+
+    - name: Building LAMMPS with GNU Make
+      shell: bash
+      working-directory: src
+      run: |
+        ccache -z -M 3
+        make -j2 CC="ccache g++" serial
+        make -j2 CC="ccache mpicxx" mpi
+        ccache -s
+
+    - name: Running serial LAMMPS
+      shell: bash
+      run: ./src/lmp_serial -in bench/in.lj -log none -nocite
+
+    - name: Running parallel LAMMPS
+      shell: bash
+      run: mpirun -np 2 ./src/lmp_mpi -in bench/in.lj -log none -nocite
+

.github/workflows/check-vla.yml

@@ -51,7 +51,7 @@ jobs:
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv linuxenv
         source linuxenv/bin/activate
         python3 -m pip install numpy

.github/workflows/compile-msvc.yml

@@ -53,7 +53,7 @@ jobs:
 
     - name: Building LAMMPS via CMake
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m pip install numpy
         python3 -m pip install pyyaml
         cmake -C cmake\presets\windows.cmake -D CMAKE_CXX_COMPILER=cl -D CMAKE_CXX_COMPILER_LAUNCHER=ccache -D CMAKE_C_COMPILER=cl -D CMAKE_C_COMPILER_LAUNCHER=ccache -D CMAKE_Fortran_COMPILER="" -D DOWNLOAD_POTENTIALS=off -D PKG_PYTHON=on -D WITH_PNG=off -D WITH_JPEG=off -S cmake -B build -D BUILD_SHARED_LIBS=on -D ENABLE_TESTING=on -D CMAKE_BUILD_TYPE=Release -G Ninja

.github/workflows/full-regression.yml

@@ -48,7 +48,7 @@ jobs:
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv linuxenv
         source linuxenv/bin/activate
         python3 -m pip install --upgrade pip

.github/workflows/quick-regression.yml

@@ -52,7 +52,7 @@ jobs:
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv linuxenv
         source linuxenv/bin/activate
         python3 -m pip install --upgrade pip

.github/workflows/unittest-arm64.yml

@@ -48,7 +48,7 @@ jobs:
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv linuxenv
         source linuxenv/bin/activate
         python3 -m pip install numpy

.github/workflows/unittest-linux.yml

@@ -53,7 +53,7 @@ jobs:
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv linuxenv
         source linuxenv/bin/activate
         python3 -m pip install numpy

.github/workflows/unittest-macos.yml

@@ -47,7 +47,7 @@ jobs:
       shell: bash
       working-directory: build
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv macosenv
         source macosenv/bin/activate
         python3 -m pip install numpy

.github/workflows/unittest-single.yml

@@ -53,7 +53,7 @@ jobs:
     - name: Building LAMMPS via CMake
       shell: bash
       run: |
-        ccache -z
+        ccache -z -M 3
         python3 -m venv linuxenv
         source linuxenv/bin/activate
         python3 -m pip install numpy