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Building path using os library instead of f-strings for real time analysis #616

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Aug 2, 2022
Merged

Building path using os library instead of f-strings for real time analysis #616

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2 changes: 1 addition & 1 deletion openmmtools/multistate/multistatereporter.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1330,7 +1330,7 @@ def write_current_statistics(self, data):
reporter_dir, reporter_filename = os.path.split(self._storage_analysis_file_path)
# remove extension from filename
yaml_prefix = os.path.splitext(reporter_filename)[0]
output_filepath = f"{reporter_dir}/{yaml_prefix}_real_time_analysis.yaml"
output_filepath = os.path.join(reporter_dir, f"{yaml_prefix}_real_time_analysis.yaml")
# Remove if it is a fresh reporter session
if self._overwrite_statistics:
try:
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4 changes: 2 additions & 2 deletions openmmtools/tests/test_sampling.py
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Expand Up @@ -1577,8 +1577,8 @@ def test_real_time_analysis_yaml(self):
storage_dir, reporter_filename = os.path.split(sampler._reporter._storage_analysis_file_path)
# remove extension from filename
yaml_prefix = os.path.splitext(reporter_filename)[0]
output_filepath = f"{storage_dir}/{yaml_prefix}_real_time_analysis.yaml"
with open(f"{storage_dir}/{yaml_prefix}_real_time_analysis.yaml") as yaml_file:
output_filepath = os.path.join(storage_dir, f"{yaml_prefix}_real_time_analysis.yaml")
with open(output_filepath) as yaml_file:
yaml_contents = yaml.safe_load(yaml_file)
# Make sure we get the correct number of entries
assert len(yaml_contents) == expected_yaml_entries, \
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