Fixed problem in commandline for Docker

molssi-seamm · May 12, 2024 · b3174bf · b3174bf
1 parent 87ac772
commit b3174bf
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Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,9 @@
 =======
 History
 =======
+2024.5.12.1 -- Fixed problem with commandline in Docker
+    * There was a problem in the commandline for running TorchANI in a Docker container.
+
 2024.5.12 -- Added support for Docker and for Energy Scan
     * Creating images for Docker automatically on release
     * Added the energy and gradients for output to JSON for e.g. Energy Scan

diff --git a/torchani_step/torchani.py b/torchani_step/torchani.py
@@ -284,7 +284,7 @@ def run(self):
         # Use the matching version of the seamm-torchani image by default.
         config["version"] = self.version
 
-        cmd = "{code} input.json > output.txt 2> stderr.txt"
+        cmd = ["{code}", "input.json", ">", "output.txt", "2>", "stderr.txt"]
 
         return_files = [
             "output.json",
@@ -295,7 +295,7 @@ def run(self):
         self.logger.info(f"{cmd=}")
 
         result = executor.run(
-            cmd=[cmd],
+            cmd=cmd,
             config=config,
             directory=self.directory,
             files=files,