From e9ff0d34023505a7458b7d1499a68fdb46c1f141 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Fri, 11 Oct 2024 14:42:45 -0500
Subject: [PATCH] modify the kokkos workflow file

---
 .github/workflows/kokkos-regression.yaml   | 19 +++++++--------
 tools/regression-tests/get_kokkos_input.py | 27 ++++++++++++++++++++++
 2 files changed, 37 insertions(+), 9 deletions(-)

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 950c10b90f..57e5323b24 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -16,17 +16,16 @@ jobs:
     runs-on: ubuntu-latest
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache
-
     strategy:
       max-parallel: 4
       matrix:
         style: [ 'pair', 'fix', 'compute', 'misc' ]
-        
+
     steps:
     - name: Checkout repository
       uses: actions/checkout@v4
       with:
-        fetch-depth: 0
+        fetch-depth: 2
         show-progress: false
 
     - name: Install extra packages
@@ -43,8 +42,8 @@ jobs:
       uses: actions/cache@v4
       with:
         path: ${{ env.CCACHE_DIR }}
-        key: linux-quick-ccache-${{ github.sha }}
-        restore-keys: linux-quick-ccache-
+        key: linux-kokkos-ccache-${{ github.sha }}
+        restore-keys: linux-kokkos-ccache-
 
     - name: Building LAMMPS via CMake
       shell: bash
@@ -56,7 +55,7 @@ jobs:
         python3 -m pip install numpy pyyaml junit_xml
         cmake -S cmake -B build \
               -C cmake/presets/gcc.cmake \
-              -C cmake/presets/basic.cmake \
+              -C cmake/presets/most.cmake \
               -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
               -D CMAKE_C_COMPILER_LAUNCHER=ccache \
               -D BUILD_SHARED_LIBS=off \
@@ -67,6 +66,7 @@ jobs:
               -D Kokkos_ENABLE_CUDA=off  \
               -D PKG_COLLOID=on \
               -D PKG_GRANULAR=on \
+              -D PKG_PYTHON=on \
               -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
@@ -83,7 +83,8 @@ jobs:
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
                --list-input=input-list-${{ matrix.style }}-kk.txt \
                --output-file=output-${{ matrix.style }}.xml \
-               --progress-file=progress-${{ matrix.style }}.yaml --log-file=run-${{ matrix.style }}.log \
+               --progress-file=progress-${{ matrix.style }}.yaml \
+               --log-file=run-${{ matrix.style }}.log \
                --verbose
 
         tar -cvf kokkos-regression-test-${{ matrix.style }}.tar run-${{ matrix.style }}.log progress-${{ matrix.style }}.yaml output-${{ matrix.style }}.xml
@@ -93,7 +94,7 @@ jobs:
       with:
         name: kokkos-regression-test-artifact-${{ matrix.style }}
         path: kokkos-regression-test-${{ matrix.style }}.tar
-      
+
   merge:
     runs-on: ubuntu-latest
     needs: build
@@ -102,5 +103,5 @@ jobs:
         uses: actions/upload-artifact/merge@v4
         with:
           name: merged-kokkos-regresssion-artifact
-          pattern: kokkos-regression-test-artifact-*        
+          pattern: kokkos-regression-test-artifact-*
 
diff --git a/tools/regression-tests/get_kokkos_input.py b/tools/regression-tests/get_kokkos_input.py
index 3f004bbcba..6131ef395d 100644
--- a/tools/regression-tests/get_kokkos_input.py
+++ b/tools/regression-tests/get_kokkos_input.py
@@ -10,6 +10,33 @@ from argparse import ArgumentParser
 import subprocess
 import sys
 
+# in_style = fix, pair, compute, angle, bond, min
+def get_list(in_style, example_toplevel):
+    
+    with open(f"input-list-{in_style}-kk.txt", "w") as f:
+        # find all the pair styles with the kokkos suffix 
+        cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep -v npair | grep {in_style} | grep .cpp"
+        p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+        kokkos_styles = p.stdout.split('\n')
+        style_names = []
+        for style in kokkos_styles:
+            if style != "":
+                # replace "{in_style}_[name]_kokkos.cpp" into "[name]"
+                style = style.replace(f"{in_style}_","")
+                style = style.replace("_kokkos.cpp","")
+                style = style.replace("_","/")
+                style_names.append(style)
+
+        for style in style_names:
+            cmd_str = f"grep -rl '{in_style}_style.*{style}' {example_toplevel}/*/in.* "
+            p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
+            input_list = p.stdout.split('\n')
+            input_list = ' '.join(input_list).split()
+            #print(f"There are {len(input_list)} input files that contains {in_style} {style}")
+            for input in input_list:
+                if input != "":
+                    f.write(f"{input}\n")
+
 if __name__ == "__main__":
     parser = ArgumentParser()
     parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level")