materialsproject / pymatgen / 4075885785

4075885785

push

github

Shyue Ping Ong 
Merge branch 'master' of github.com:materialsproject/pymatgen

96 of 96 new or added lines in 27 files covered. (100.0%)

81013 of 102710 relevant lines covered (78.88%)

0.79 hits per line

Source File
Press 'n' to go to next uncovered line, 'b' for previous

96.43
/pymatgen/io/tests/test_cssr.py
1 
# Copyright (c) Pymatgen Development Team.
2 
# Distributed under the terms of the MIT License.
3 









4



"""




1✔





5



Created on Jan 24, 2012










6



"""










7












8












9



from __future__ import annotations




1✔





10












11



import os




1✔





12



import unittest




1✔





13












14



from pymatgen.core.structure import Structure




1✔





15



from pymatgen.io.cssr import Cssr




1✔





16



from pymatgen.io.vasp.inputs import Poscar




1✔





17



from pymatgen.util.testing import PymatgenTest




1✔





18












19



__author__ = "Shyue Ping Ong"




1✔





20



__copyright__ = "Copyright 2012, The Materials Project"




1✔





21



__version__ = "0.1"




1✔





22



__maintainer__ = "Shyue Ping Ong"




1✔





23



__email__ = "shyuep@gmail.com"




1✔





24



__date__ = "Jan 24, 2012"




1✔





25












26












27



class CssrTest(unittest.TestCase):




1✔





28



    def setUp(self):




1✔





29



        filepath = os.path.join(PymatgenTest.TEST_FILES_DIR, "POSCAR")




1✔





30



        p = Poscar.from_file(filepath)




1✔





31



        self.cssr = Cssr(p.structure)




1✔





32












33



    def test_str(self):




1✔





34



        expected_string = """10.4118 6.0672 4.7595




1✔





35



90.00 90.00 90.00 SPGR =  1 P 1    OPT = 1










36



24 0










37



0 Fe4 P4 O16










38



1 Fe 0.2187 0.7500 0.4749










39



2 Fe 0.2813 0.2500 0.9749










40



3 Fe 0.7187 0.7500 0.0251










41



4 Fe 0.7813 0.2500 0.5251










42



5 P 0.0946 0.2500 0.4182










43



6 P 0.4054 0.7500 0.9182










44



7 P 0.5946 0.2500 0.0818










45



8 P 0.9054 0.7500 0.5818










46



9 O 0.0434 0.7500 0.7071










47



10 O 0.0966 0.2500 0.7413










48



11 O 0.1657 0.0461 0.2854










49



12 O 0.1657 0.4539 0.2854










50



13 O 0.3343 0.5461 0.7854










51



14 O 0.3343 0.9539 0.7854










52



15 O 0.4034 0.7500 0.2413










53



16 O 0.4566 0.2500 0.2071










54



17 O 0.5434 0.7500 0.7929










55



18 O 0.5966 0.2500 0.7587










56



19 O 0.6657 0.0461 0.2146










57



20 O 0.6657 0.4539 0.2146










58



21 O 0.8343 0.5461 0.7146










59



22 O 0.8343 0.9539 0.7146










60



23 O 0.9034 0.7500 0.2587










61



24 O 0.9566 0.2500 0.2929"""










62



        assert str(self.cssr) == expected_string




1✔





63












64



    def test_from_file(self):




1✔





65



        filename = os.path.join(PymatgenTest.TEST_FILES_DIR, "Si.cssr")




1✔





66



        cssr = Cssr.from_file(filename)




1✔





67



        assert isinstance(cssr.structure, Structure)




1✔





68












69












70



if __name__ == "__main__":




1✔





71



    unittest.main()




×





















    

  • 

    •