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Enhance File Management in store_dft_output #433

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Enhance File Management in store_dft_output #433

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1d2b613
Save the DFT outputs in a folder named after the current step.
ShuaishuaiYuan Dec 9, 2024
65b0320
Removed redundant timestamp logic, ensured proper directory creation …
ShuaishuaiYuan Dec 9, 2024
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11 changes: 7 additions & 4 deletions flare/learners/otf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -595,17 +595,20 @@ def run_dft(self):
# specified in self.store_dft_output
if self.store_dft_output is not None:
dest = self.store_dft_output[1]
# Ensure the destination directory exists; create it if it doesn't
os.makedirs(dest, exist_ok=True)
target_files = self.store_dft_output[0]
now = datetime.now()
dt_string = now.strftime("%Y.%m.%d:%H:%M:%S:")
if isinstance(target_files, str):
to_copy = [target_files]
else:
to_copy = target_files
# Create a new subfolder under the destination directory named after the current step
new_folder = os.path.join(dest, str(self.curr_step))
os.makedirs(new_folder, exist_ok=True)
for ofile in to_copy:
# if the file is in a subdirectory like dft/OUTCAR, then copy it out
filename = ofile.split("/")[-1]
copyfile(ofile, dest + "/" + dt_string + filename)
# Copy the file to the new folder, preserving its original file name
copyfile(ofile, os.path.join(new_folder, filename))
self.dft_frames.append(self.curr_step)
self.output.write_wall_time(tic, task="Run DFT")

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