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Fix espaloma model download race conditions #398

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Merged
merged 1 commit into from
Aug 6, 2025
Merged

Fix espaloma model download race conditions #398

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19 changes: 11 additions & 8 deletions openmmforcefields/generators/template_generators.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1867,21 +1867,24 @@ def _get_model_filepath(self, forcefield):
return cached_filename
else:
# Create the cache directory
if not os.path.exists(self.ESPALOMA_MODEL_CACHE_PATH):
os.makedirs(self.ESPALOMA_MODEL_CACHE_PATH)
os.makedirs(self.ESPALOMA_MODEL_CACHE_PATH, exist_ok=True)

# Attempt to retrieve from URL
_logger.info(f"Attempting to retrieve espaloma model from {url}")
import tempfile
import urllib
import urllib.error
import urllib.request

try:
urllib.request.urlretrieve(url, filename=cached_filename)
except urllib.error.URLError:
raise ValueError(f"No espaloma model found at expected URL: {url}")
except urllib.error.HTTPError as e:
raise ValueError(f"An error occurred while retrieving espaloma model from {url} : {e}")
with tempfile.TemporaryDirectory(dir=self.ESPALOMA_MODEL_CACHE_PATH) as temp_dir:
temp_filename = os.path.join(temp_dir, filename)
try:
urllib.request.urlretrieve(url, filename=temp_filename)
except urllib.error.URLError:
raise ValueError(f"No espaloma model found at expected URL: {url}")
except urllib.error.HTTPError as e:
raise ValueError(f"An error occurred while retrieving espaloma model from {url} : {e}")
os.replace(temp_filename, cached_filename)
return cached_filename

@property
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