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Add back symprec kwarg to MP and MatPES set generators #947

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merged 3 commits into from
Aug 7, 2024

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@janosh janosh commented Aug 6, 2024

following input set migration to pymatgen in #854, flows serialized to a database before that PR can no longer be instantiated and launched with the latest atomate2 resulting in a TypeError

"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 790, in process_decoded                                                 
    return cls_.from_dict(data)                                              
           ^^^^^^^^^^^^^^^^^^^^                                              
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 245, in from_dict                                                       
    k: MontyDecoder().process_decoded(v)                                     
       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                     
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 738, in process_decoded                                                 
    obj = self.process_decoded(d["@bound"])                                  
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                  
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 790, in process_decoded                                                 
    return cls_.from_dict(data)                                              
           ^^^^^^^^^^^^^^^^^^^^                                              
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 245, in from_dict                                                       
    k: MontyDecoder().process_decoded(v)                                     
       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                     
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 790, in process_decoded                                                 
    return cls_.from_dict(data)                                              
           ^^^^^^^^^^^^^^^^^^^^                                              
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 249, in from_dict                                                       
    return cls(**decoded)                                                    
           ^^^^^^^^^^^^^^                                                    
TypeError: MatPesGGAStaticSetGenerator.__init__() got an unexpected keyword  
argument 'symprec'   currently, trying to launch a job that was created before the 

```py
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 790, in process_decoded                                                 
    return cls_.from_dict(data)                                              
           ^^^^^^^^^^^^^^^^^^^^                                              
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 245, in from_dict                                                       
    k: MontyDecoder().process_decoded(v)                                     
       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                     
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 738, in process_decoded                                                 
    obj = self.process_decoded(d["@bound"])                                  
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                  
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 790, in process_decoded                                                 
    return cls_.from_dict(data)                                              
           ^^^^^^^^^^^^^^^^^^^^                                              
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 245, in from_dict                                                       
    k: MontyDecoder().process_decoded(v)                                     
       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                     
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 790, in process_decoded                                                 
    return cls_.from_dict(data)                                              
           ^^^^^^^^^^^^^^^^^^^^                                              
  File                                                                       
"/lambdafs/janosh/.venv/p312/lib/python3.12/site-packages/monty/json.py",    
line 249, in from_dict                                                       
    return cls(**decoded)                                                    
           ^^^^^^^^^^^^^^                                                    
TypeError: MatPesGGAStaticSetGenerator.__init__() got an unexpected keyword  
argument 'symprec'   

@janosh janosh added fix Bug fix PR mp MP jobs/workflows vasp Vienna Ab initio Simulation Package labels Aug 6, 2024
@janosh
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janosh commented Aug 7, 2024

thanks @kenko911 for the matgl==1.1.3 release that unblocked this PR and brings CI on main back to green! 🙏

@janosh janosh merged commit f5ab8cc into main Aug 7, 2024
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@janosh janosh deleted the fix-mp-matpes-makers branch August 7, 2024 14:56
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