Révision c6e71e46 modules/formats.py

b/modules/formats.py
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    @return: list of collection-of-atoms objects. (rdkit.Mol, ase.Atoms, etc.)
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    """
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    import os
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    # Relate file-name patterns to codes
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    if code == 'cp2k':
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        pattern = '-pos-1.xyz'
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    else:
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        pattern = ''
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    return [adapt_format(req, f'{run_type}/{conf}/{fil}', spec_atms)
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            for conf in os.listdir(run_type)
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            for fil in os.listdir(f"{run_type}/{conf}") if pattern in fil]
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    # Read appropriate files and transform them to adequate object


  		





  
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    atoms_list = []


  		





  
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    for conf in os.listdir(run_type):


  		





  
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        if not os.path.isdir(f'{run_type}/{conf}') or 'conf_' not in conf:


  		





  
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            continue


  		





  
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        for fil in os.listdir(f"{run_type}/{conf}"):


  		





  
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            if pattern not in fil:


  		





  
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                continue


  		





  
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            atoms_list.append(adapt_format(req, f'{run_type}/{conf}/{fil}',


  		





  
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                                           spec_atms))


  		





  
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    return atoms_list


  		





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def read_energies(code, run_type):


  		












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