Docker: Add input check for benchmarks

tools/docker/scripts/test_regtest.sh

@@ -19,9 +19,32 @@ if which ompi_info &> /dev/null ; then
     export OMPI_MCA_plm_rsh_agent=/bin/false
 fi
 
-echo -e "\n========== Running Regtests =========="
+echo -en "\nCompiling cp2k... "
 cd /workspace/cp2k
+if make -j ARCH="${ARCH}" VERSION="${VERSION}" &> make.out ; then
+    echo "done."
+else
+    echo "failed."
+    cat make.out
+    echo -e "\nSummary: Compilation failed."
+    echo -e "Status: FAILED\n"
+    exit 0
+fi
+
+
+if [[ "${ARCH}" == "local" ]] ; then
+    echo -en "\nChecking benchmarks... "
+    if ! ./tools/regtesting/check_inputs.py "./exe/${ARCH}/cp2k.${VERSION}" "./benchmarks/" ; then
+        echo -e "\nSummary: Some benchmark inputs could not be parsed."
+        echo -e "Status: FAILED\n"
+        exit 0
+    fi
+fi
+
+
+echo -e "\n========== Running Regtests =========="
 make ARCH="${ARCH}" VERSION="${VERSION}" TESTOPTS="${TESTOPTS}" test
 
 exit 0 # Prevent CI from overwriting do_regtest's summary message.
+
 #EOF

tools/regtesting/check_inputs.py

@@ -0,0 +1,47 @@
+#!/usr/bin/python3
+
+# author: Ole Schuett
+
+# Runs "cp2k.x --check" on all input files below given path.
+
+import os
+import sys
+import subprocess
+from subprocess import PIPE, DEVNULL
+
+
+def main():
+    if len(sys.argv) != 3:
+        print("Usage: check_inputs.py <cp2k-binary> <path-to-inputs>")
+        sys.exit(1)
+
+    orig_cwd = os.getcwd()
+    cp2k_binary, path_to_check = sys.argv[1:]
+    n_files, n_errors = 0, 0
+
+    for root, dirs, files in os.walk(path_to_check):
+        # Unpack bzip2 files.
+        bz2_files = [fn for fn in files if fn.endswith(".bz2")]
+        for fn in bz2_files:
+            cmd = ["bzip2", "--decompress", "--keep", "--force", fn]
+            subprocess.run(cmd, cwd=root, check=True)
+
+        # Check input files within root directory.
+        inp_files = [fn for fn in files if fn.endswith(".inp")]
+        for fn in inp_files:
+            cmd = [os.path.join(orig_cwd, cp2k_binary), "--check", fn]
+            p = subprocess.run(cmd, cwd=root, stdout=PIPE, stderr=DEVNULL)
+            n_files += 1
+            if p.returncode != 0:
+                n_errors += 1
+                fn_full = os.path.join(root, fn)
+                print(f"\n\nError in {fn_full}:")
+                print(p.stdout.decode("utf8"))
+
+    print(f"Found {n_files} input files and {n_errors} errors.")
+    sys.exit(n_errors)
+
+
+main()
+
+# EOF