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A bug when output file is missing in parsing md type simulation #87

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robinzyb opened this issue Dec 21, 2024 · 0 comments

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Bug-Fix

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robinzyb commented Dec 21, 2024

deepmodeling/dpdata#756

set cp2k_output_name = None make

cp2kdata/cp2kdata/output.py

Lines 372 to 373 in 8b39ca4

    
           def parse_md(self): 
        
               self.md_info = parse_md_info(self.filename)

throw error messages

The text was updated successfully, but these errors were encountered:

robinzyb added the Bug-Fix label

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