diff --git a/HISTORY.rst b/HISTORY.rst index bde86c0..00aba3a 100644 --- 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 index 643ebd6..03ac5bf 100644 --- 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,