Merge pull request #4362 from ndtrung81/regression-test-update

Improve the Kokkos regression test workflow

.github/workflows/kokkos-regression.yaml

@@ -2,7 +2,7 @@
 name: "Kokkos OpenMP Regression Test"
 
 on:
-  pull_request:
+  push:
     branches:
       - develop
 
@@ -17,9 +17,9 @@ jobs:
     env:
       CCACHE_DIR: ${{ github.workspace }}/.ccache
     strategy:
-      max-parallel: 4
+      max-parallel: 6
       matrix:
-        idx: [ 'pair', 'fix', 'compute', 'misc' ]
+        idx: [ 'pair-0', 'pair-1', 'fix-0', 'fix-1', 'compute', 'misc' ]
 
     steps:
     - name: Checkout repository
@@ -83,6 +83,7 @@ jobs:
               -D PKG_REAXFF=on \
               -D PKG_REPLICA=on \
               -D PKG_SRD=on \
+              -D PKG_SPH=on \
               -D PKG_VORONOI=on \
               -G Ninja
         cmake --build build
@@ -93,9 +94,10 @@ jobs:
       run: |
         source linuxenv/bin/activate
         python3 tools/regression-tests/get_kokkos_input.py \
-               --examples-top-level=examples \
+               --examples-top-level=examples --batch-size=50 \
-               --filter-out="balance;fire;gcmc;granregion;mdi;mliap;neb;pace;prd;pour;python;snap"
+               --filter-out="balance;fire;gcmc;granregion;hyper;mc;mdi;mliap;neb;pace;prd;pour;python;rigid;snap;streitz;shear;ttm"
 
+        export OMP_PROC_BIND=false
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
                --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
@@ -103,7 +105,7 @@ jobs:
                --output-file=output-${{ matrix.idx }}.xml \
                --progress-file=progress-${{ matrix.idx }}.yaml \
                --log-file=run-${{ matrix.idx }}.log \
-               --quick-max=100 --verbose
+               --quick-max=100
 
         tar -cvf kokkos-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml
 

tools/regression-tests/get_kokkos_input.py

@@ -7,6 +7,7 @@
 # These 4 files will be read in by the regression tester run_tests.py
 
 from argparse import ArgumentParser
+import random
 import subprocess
 import sys
 
@@ -55,20 +56,37 @@ if __name__ == "__main__":
     parser = ArgumentParser()
     parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level")
     parser.add_argument("--filter-out", dest="filter_out", default="", help="Filter out input scripts that contain strings")
+    parser.add_argument("--batch-size", dest="batch_size", default=50, help="Batch size of scripts per input list")
 
     args = parser.parse_args()
     example_toplevel = args.example_toplevel
     filter_out = args.filter_out.split(";")
+    batch_size = int(args.batch_size)
     
     # print the list of the input scripts that has each feature to a separate file
     features = [ 'pair', 'fix', 'compute' ]
     for feature in features:
         input_list = []
         generate_list(feature, example_toplevel, filter_out, input_list)
+
+        num_batches = int(len(input_list) / batch_size)
+        if num_batches < 2:
             with open(f"input-list-{feature}-kk.txt", "w") as f:
                 for input in input_list:
                     if input != "":
                         f.write(f"{input}\n")
+        else:
+            for idx in range(num_batches):
+                with open(f"input-list-{feature}-{idx}-kk.txt", "w") as f:
+                    if len(input_list) > batch_size:
+                        sampled = random.sample(input_list, batch_size)
+                    else:
+                        sampled = input_list
+                    for input in sampled:
+                        if input != "":
+                            if input in input_list:
+                                input_list.remove(input)
+                            f.write(f"{input}\n")
 
     # combine the list of the input scripts that have these feature to a single file input-list-misc-kk.txt
     features = [ 'angle', 'bond', 'dihedral', 'improper', 'min' ]