More graceful dssp version check failure if dssp is not found

marrink-lab · Mar 7, 2024 · 53f13e9 · 53f13e9
1 parent 9c45529
commit 53f13e9
Showing 1 changed file with 8 additions and 4 deletions.
diff --git a/vermouth/dssp/dssp.py b/vermouth/dssp/dssp.py
@@ -266,10 +266,14 @@ def run_dssp(system, executable='dssp', savedir=None, defer_writing=True):
         savefile = _savefile_path(system, savedir)
     else:
         savefile = None
-    # check version
-    process = subprocess.run([executable, "--version"], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
-    match = re.search('\d+\.\d+\.\d+', process.stdout.decode('UTF8'))
-    version = match[0] if match else None
+    try:
+        # check version
+        process = subprocess.run([executable, "--version"], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
+    except FileNotFoundError as error:
+        raise DSSPError('Failed to get DSSP version information.') from error
+    else:
+        match = re.search('\d+\.\d+\.\d+', process.stdout.decode('UTF8'))
+        version = match[0] if match else None
     if not version:
         raise DSSPError('Failed to get DSSP version information.')
     if not version in SUPPORTED_DSSP_VERSIONS: