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test_CSDReader.test_CSDReader()   B

↳ Parent: test_CSDReader

Complexity

Conditions 6

Size

Total Lines 15
Code Lines 11

Duplication

Lines 0
Ratio 0 %

Importance

Changes 0
Metric Value
eloc 11
dl 0
loc 15
rs 8.6666
c 0
b 0
f 0
cc 6
nop 2
1 
import pytest
2 
import amd
3 

            


            
                                                                                                            
                            
            
                                    
            
            

                
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@pytest.fixture(scope='module')

            


            
                                                                                                            
                            
            
                                    
            
            

                
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def refcode_families():

            


            
                                                                                                            
                            
            
                                    
            
            

                
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    return ['DEBXIT', 'GLYCIN', 'HXACAN', 'ACSALA']

            


            
                                                                                                            
                            
            
                                    
            
            

                
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def test_CSDReader(reference_data, refcode_families):

            


            
                                                        
            
                                    
            
            

                
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    if not amd.io._CSD_PYTHON_API_ENABLED:

            


            
                                                        
            
                                    
            
            

                
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        pytest.skip(f'Skipping CSDReader test as csd-python-api is not installed.')

            


            
                                                        
            
                                    
            
            

                
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    references = reference_data['CSD_families']

            


            
                                                        
            
                                    
            
            

                
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    read_in = list(amd.CSDReader(refcode_families, show_warnings=False, families=True))

            


            
                                                        
            
                                    
            
            

                
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    if (not len(references) == len(read_in)) or len(read_in) == 0:

            


            
                                                        
            
                                    
            
            

                
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        pytest.fail(f'There are {len(references)} references, but {len(read_in)} structures were read.')

            


            
                                                        
            
                                    
            
            

                
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    for s, s_ in zip(read_in, references):

            


            
                                                        
            
                                    
            
            

                
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        print(s, s_)

            


            
                                                        
            
                                    
            
            

                
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        if not s == s_:

            


            
                                                        
            
                                    
            
            

                
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            pytest.fail(f'Structure {s.name} is different from reference.')

            


            
                                                        
            
                                    
            
            

                
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