From b69a9847f7c6e0db6dc92dbde7c3d94d4b977c56 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Fri, 23 Aug 2024 14:40:07 -0500
Subject: [PATCH] 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    |  2 +-
 tools/regression-tests/config_serial.yaml | 46 +++++++++++++++++++++++
 tools/regression-tests/run_tests.py       |  4 +-
 3 files changed, 50 insertions(+), 2 deletions(-)
 create mode 100644 tools/regression-tests/config_serial.yaml

diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml
index 2e44e24275..2726e70650 100644
--- a/.github/workflows/quick-regression.yml
+++ b/.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
 
diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml
new file mode 100644
index 0000000000..900e3d1736
--- /dev/null
+++ b/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
+
+
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index b2144478ec..4d9fdfaa22 100644
--- a/tools/regression-tests/run_tests.py
+++ b/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)