add a config file for running regression tests in serial (no mpirun), modify run_tests.py to handle this case

.github/workflows/quick-regression.yml

@@ -77,7 +77,7 @@ jobs:
         python3 tools/regression-tests/get-quick-list.py
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
-               --config-file=tools/regression-tests/config.yaml \
+               --config-file=tools/regression-tests/config_serial.yaml \
                --list-input=folder_list.txt
         tar -cvf quick-regression-test.tar run.log progress.yaml
 

tools/regression-tests/config_serial.yaml

@@ -0,0 +1,46 @@
+---
+  lmp_binary: ""
+  nprocs: "1"
+  args: "-cite none"
+  mpiexec: ""
+  mpiexec_numproc_flag: ""
+  tolerance:
+    PotEng:
+      abs: 1e-4
+      rel: 1e-7
+    TotEng:
+      abs: 1e-4
+      rel: 1e-7
+    Press:
+      abs: 1e-4
+      rel: 1e-7
+    Temp:
+      abs: 1e-4
+      rel: 1e-7
+    E_vdwl:
+      abs: 1e-3
+      rel: 1e-7
+  overrides:
+    in.rigid.tnr:
+      Temp:
+        abs: 1e-3
+        rel: 1e-5
+      Press:
+        abs: 1e-2
+        rel: 1e-4
+  skip:
+    [ in.rigid.poems3,
+      in.rigid.poems4,
+      in.rigid.poems5,
+      in.peptide,
+      in.voronoi,
+      in.voronoi.2d,
+      in.voronoi.data,
+      in.*_imd*,
+      in.bucky-plus-cnt*,
+    ]
+
+  nugget: 1.0
+  epsilon: 1e-16
+
+

tools/regression-tests/run_tests.py

@@ -710,7 +710,9 @@ def get_lammps_build_configuration(lmp_binary):
         - wrap subprocess with try/catch to handle exceptions
 '''
 def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False):
-    cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " "
+    cmd_str = ""
+    if config['mpiexec']:
+        cmd_str += config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " "
     cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args']
     logger.info(f"     Executing: {cmd_str}")
     p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)