Examples for creating unique displacement configurations

[nhew1994]

Hi, this is Nigel Hew. I am a postdoc for Penn State. Do you have any examples I can try to enumerate unique displacement configurations?

[wsmorgan]

There is a sample fcc cell in the inputs directory. If that's not what your after then I may be able to come up with one if you can be more specific about your needs.

[nhew1994]

Thanks @wsmorgan. I will try that and get back to you.

[nhew1994]

Hi @wsmorgan. I've been trying out some examples as specified in the README. It seems that:

• makeStr.py has to be replaced by phenumStr.py in the README
• phenumStr.py expects a struct_enum.out file, but if you do enumeration.py -enum it creates a file named enum.out instead.
• After running enumeration.py -visualize -shape, I get the following error

Concentrations are being restricted.
Traceback (most recent call last):
File "/jet/home/nhew/.conda/envs/dfttk/bin/enumeration.py", line 399, in
_script_enum(args)
File "/jet/home/nhew/.conda/envs/dfttk/bin/enumeration.py", line 390, in _script_enum
_plot_HNFs(args,testmode=testmode)
File "/jet/home/nhew/.conda/envs/dfttk/bin/enumeration.py", line 14, in _plot_HNFs
HNF_shapes(args["input"],args["lattice"],args["show"],testmode=testmode)
File "/jet/home/nhew/.conda/envs/dfttk/lib/python3.12/site-packages/phenum/visualize.py", line 37, in HNF_shapes
with open(enum,"r") as inf:
^^^^^^^^^^^^^^
TypeError: expected str, bytes or os.PathLike object, not NoneType

Regards,
Nigel