Merge pull request lammps#4439 from akohlmey/arm-cpu-unittest

Add Workflow for running ctest on Linuix with ARM64 CPU
jrgissing · Jan 22, 2025 · 0767de7 · 0767de7
2 parents 4912f13 + 45222b3
commit 0767de7
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diff --git a/.github/workflows/unittest-arm64.yml b/.github/workflows/unittest-arm64.yml
@@ -0,0 +1,81 @@
+# GitHub action to build LAMMPS on Linux with ARM64 and run standard unit tests
+name: "Unittest for Linux on ARM64"
+
+on:
+  push:
+    branches: [develop]
+
+  workflow_dispatch:
+
+concurrency:
+  group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: ${{github.event_name == 'pull_request'}}
+
+jobs:
+  build:
+    name: Linux ARM64 Unit Test
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-22.04-arm
+    env:
+      CCACHE_DIR: ${{ github.workspace }}/.ccache
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+      with:
+        fetch-depth: 2
+
+    - name: Install extra packages
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y ccache \
+                                libeigen3-dev \
+                                libcurl4-openssl-dev \
+                                mold \
+                                ninja-build \
+                                python3-dev
+
+    - name: Create Build Environment
+      run: mkdir build
+
+    - name: Set up ccache
+      uses: actions/cache@v4
+      with:
+        path: ${{ env.CCACHE_DIR }}
+        key: linux-unit-ccache-${{ github.sha }}
+        restore-keys: linux-unit-ccache-
+
+    - name: Building LAMMPS via CMake
+      shell: bash
+      run: |
+        ccache -z
+        python3 -m venv linuxenv
+        source linuxenv/bin/activate
+        python3 -m pip install numpy
+        python3 -m pip install pyyaml
+        cmake -S cmake -B build \
+              -C cmake/presets/gcc.cmake \
+              -C cmake/presets/most.cmake \
+              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
+              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
+              -D BUILD_SHARED_LIBS=on \
+              -D DOWNLOAD_POTENTIALS=off \
+              -D ENABLE_TESTING=on \
+              -D MLIAP_ENABLE_ACE=on \
+              -D MLIAP_ENABLE_PYTHON=off \
+              -D PKG_MANIFOLD=on \
+              -D PKG_ML-PACE=on \
+              -D PKG_ML-RANN=on \
+              -D PKG_RHEO=on \
+              -D PKG_PTM=on \
+              -D PKG_PYTHON=on \
+              -D PKG_QTB=on \
+              -D PKG_SMTBQ=on \
+              -G Ninja
+        cmake --build build
+        ccache -s
+
+    - name: Run Tests
+      working-directory: build
+      shell: bash
+      run: ctest -V -LE unstable
diff --git a/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lepton_sphere.yaml
@@ -1,6 +1,7 @@
 ---
 lammps_version: 28 Mar 2023
 date_generated: Fri Apr  7 18:04:29 2023
+tags: unstable
 epsilon: 7.5e-13
 skip_tests: single
 prerequisites: ! |

diff --git a/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lj_cut_sphere.yaml
@@ -1,6 +1,7 @@
 ---
 lammps_version: 28 Mar 2023
 date_generated: Thu Mar 30 14:38:22 2023
+tags: unstable
 epsilon: 7.5e-13
 skip_tests: single
 prerequisites: ! |

diff --git a/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml b/unittest/force-styles/tests/atomic-pair-lj_expand_sphere.yaml
@@ -1,6 +1,7 @@
 ---
 lammps_version: 28 Mar 2023
 date_generated: Fri Apr  7 18:07:13 2023
+tags: unstable
 epsilon: 7.5e-13
 skip_tests: single
 prerequisites: ! |

diff --git a/unittest/force-styles/tests/bond-harmonic_restrain.yaml b/unittest/force-styles/tests/bond-harmonic_restrain.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Tue Mar  7 21:07:27 2023
-epsilon: 2.5e-13
+epsilon: 5.0e-13
 skip_tests: extract
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
@@ -1,8 +1,7 @@
 ---
 lammps_version: 7 Feb 2024
-tags:
 date_generated: Sat Apr 13 11:41:16 2024
-epsilon: 5.0e-11
+epsilon: 2.0e-10
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-recenter-coords.yaml b/unittest/force-styles/tests/fix-timestep-recenter-coords.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 29 Aug 2024
 date_generated: Tue Oct  1 12:45:25 2024
-epsilon: 2e-13
+epsilon: 1.0e-11
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-recenter-init.yaml b/unittest/force-styles/tests/fix-timestep-recenter-init.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 29 Aug 2024
 date_generated: Tue Oct  1 12:45:46 2024
-epsilon: 1e-12
+epsilon: 2.5e-11
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Thu Mar 17 19:43:17 2022
-epsilon: 2e-14
+epsilon: 5.0e-14
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:18:01 2022
-epsilon: 4e-14
+epsilon: 5.0e-14
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-wall_lepton_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lepton_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 00:40:51 2023
-epsilon: 4e-14
+epsilon: 5.0e-14
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 27 Jun 2024
 date_generated: Fri Aug  2 23:56:34 2024
-epsilon: 2e-14
+epsilon: 1.0e-13
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 15:26:55 2023
-epsilon: 4e-14
+epsilon: 1.0e-13
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-wall_table_linear.yaml b/unittest/force-styles/tests/fix-timestep-wall_table_linear.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 00:56:30 2023
-epsilon: 4e-14
+epsilon: 2.0e-13
 skip_tests:
 prerequisites: ! |
   atom full

diff --git a/unittest/force-styles/tests/fix-timestep-wall_table_spline.yaml b/unittest/force-styles/tests/fix-timestep-wall_table_spline.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 8 Feb 2023
 date_generated: Thu Feb 23 00:56:30 2023
-epsilon: 4e-14
+epsilon: 2.0e-13
 skip_tests:
 prerequisites: ! |
   atom full

diff --git 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: 7.5e-09
+epsilon: 1.5e-08
 skip_tests:
 prerequisites: ! |
   pair pace

diff --git 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: 7.5e-09
+epsilon: 1.5e-08
 prerequisites: ! |
   pair pace
 pre_commands: ! |

diff --git a/unittest/force-styles/tests/mol-pair-lepton.yaml b/unittest/force-styles/tests/mol-pair-lepton.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Nov 2023
 date_generated: Thu Jan 18 11:01:50 2024
-epsilon: 5e-14
+epsilon: 1e-13
 skip_tests: intel
 prerequisites: ! |
   atom full