About the use of MagneticStructureEnumerator class

obaica · April 15, 2022, 3:22pm

Can anyone provide a specific script example using MagneticStructureEnumerator class? Thank you very much.

mkhorton · April 15, 2022, 9:03pm

I don’t think I have an example notebook available right now, but a good place to look for examples of usage are actually the test cases. Take a look here:

github.com

materialsproject/pymatgen/blob/c3aa3e1f05deca150245ec5f672a10184afc34c4/pymatgen/analysis/magnetism/tests/test_analyzer.py#L238-L274

      
        
            class MagneticStructureEnumeratorTest(unittest.TestCase):
                @unittest.skipIf(not enumlib_present, "enumlib not present")
                def test_ordering_enumeration(self):
                    # simple afm
                    structure = Structure.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "magnetic_orderings/LaMnO3.json"))
                    enumerator = MagneticStructureEnumerator(structure)
                    self.assertEqual(enumerator.input_origin, "afm")
            
            
        # ferrimagnetic (Cr produces net spin)
                    structure = Structure.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "magnetic_orderings/Cr2NiO4.json"))
                    enumerator = MagneticStructureEnumerator(structure)
                    print(enumerator.input_origin)
                    self.assertEqual(enumerator.input_origin, "ferri_by_Cr")
            
            
        # antiferromagnetic on single magnetic site
                    structure = Structure.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "magnetic_orderings/Cr2WO6.json"))
                    enumerator = MagneticStructureEnumerator(structure)
                    self.assertEqual(enumerator.input_origin, "afm_by_Cr")
            
            
        # afm requiring large cell size

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Hope this helps! Let me know if you have follow-up questions.

Matt

obaica · April 18, 2022, 12:18pm

Thank you very much!

mkhorton · April 22, 2022, 7:17pm

No worries, let me know if you’re still having issues however and I can paste a more specific example – maybe if you share what input structure you’re using, or what you’re hoping to achieve with the class?