Error while using MagneticStructureEnumerator

Materials Project
1

Hi all,

I am trying to run the MagneticStructureEnumerator class.To do this I installed enum.x and makeStr.py to my path in anaconda ,However I am still getting the error :-

“RuntimeError: EnumlibAdaptor requires the executables ‘enum.x’ or ‘multienum.x’ and ‘makestr.x’ or ‘makeStr.py’ to be in the path. Please download the library at http://enum.sourceforge.net/ and follow the instructions in the README to compile these two executables accordingly.”

How do I resolve this issue?

Thanks

2

Hi @ek_2k09,

You probably haven’t got these in your PATH. You can check your PATH by running the following inside your notebook or environment:

import os
print(os.environ)

The enum.x etc. needs to be inside one of those directories listed.

Best,

Matt

3

Thanks a lot sir it worked! However I am now getting the error “%1 is not a valid Win32 application” ,inspite of my enumlib and makeStr.py working perfectly.Is there any way I can resolve this?

1 Like
4

Unfortunately I haven’t seen that error before. Does enum.x work on its own?

5

yep. However I still tried to reinstall it.While reinstalling it I got the error “makefile doesnt have flags for this compiler” , I have not added any flags.
my compiler is gfortran ,my linux terminal is ubuntu

How can I resolve this?

6

I’m not a maintainer of enumlib so I can’t help you there I’m afraid! Might be worth asking the enumlib maintainers?

Best,

Matt

7

Thanks a lot. There appears to be an error in my jupyter itself regardless of how many times I reinstall it.

Are there any other IDEs I can run my code on?

8

Update I am now getting the error :-

AttributeError Traceback (most recent call last)
in
24
25 from pymatgen.analysis.magnetism.analyzer import MagneticStructureEnumerator
—> 26 SmFeO3_mag = MagneticStructureEnumerator(SmFeO3_Mn_prop)
27 print(SmFeO3_mag)
28

~/anaconda3/lib/python3.7/site-packages/pymatgen/analysis/magnetism/analyzer.py in init(self, structure, default_magmoms, strategies, automatic, truncate_by_symmetry, transformation_kwargs)
797 self.transformations = self._generate_transformations(self.sanitized_structure)
798 self._generate_ordered_structures(
→ 799 self.sanitized_structure, self.transformations
800 )
801

~/anaconda3/lib/python3.7/site-packages/pymatgen/analysis/magnetism/analyzer.py in _generate_ordered_structures(self, sanitized_input_structure, transformations)
1110 for origin, trans in self.transformations.items():
1111 structures_to_add = trans.apply_transformation(
→ 1112 self.sanitized_structure, return_ranked_list=self.num_orderings
1113 )
1114 ordered_structures, ordered_structures_origins = _add_structures(

~/anaconda3/lib/python3.7/site-packages/pymatgen/transformations/advanced_transformations.py in apply_transformation(self, structure, return_ranked_list)
943 t = EnumerateStructureTransformation(**enum_kwargs)
944
→ 945 alls = t.apply_transformation(structure, return_ranked_list=return_ranked_list)
946
947 # handle the fact that EnumerateStructureTransformation can either

~/anaconda3/lib/python3.7/site-packages/pymatgen/transformations/advanced_transformations.py in apply_transformation(self, structure, return_ranked_list)
458 except EnumError:
459 warnings.warn(“Unable to enumerate for max_cell_size = {}”.format(max_cell_size))
→ 460 structures = adaptor.structures
461 if structures:
462 break

AttributeError: ‘EnumlibAdaptor’ object has no attribute ‘structures’

How do I resolve this issue?

9

Hi @mkhorton I resolved the error however my print statement is displaying <pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator object at 0x7f179dbff850>

How do I view this output?