numpy.float128 not available on Windows

[realitychemist]

Attempting to run the latest version of sqsgenerator on Windows 10 (64-bit) gives the following error upon the completion of a simulation: AttributeError: module 'numpy' has no attribute 'float128'. Did you mean: 'float16'? Here's the full traceback (paths trimmed to site-packages):

  File "...\sqsgen\Scripts\sqsgen-script.py", line 10, in <module>
    sys.exit(cli())
             ^^^^^
  File "...\click\core.py", line 1157, in __call__
    return self.main(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "...\click\core.py", line 1078, in main
    rv = self.invoke(ctx)
         ^^^^^^^^^^^^^^^^
  File "...\click\core.py", line 1688, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "...\click\core.py", line 1688, in invoke
    return _process_result(sub_ctx.command.invoke(sub_ctx))
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "...\click\core.py", line 1434, in invoke
    return ctx.invoke(self.callback, **ctx.params)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "...\click\core.py", line 783, in invoke
    return __callback(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "...\sqsgenerator\commands\common.py", line 88, in _inner 
    result = f(*args, **kwargs)
             ^^^^^^^^^^^^^^^^^^
  File "...\sqsgenerator\commands\common.py", line 132, in _dummy
    return f(settings, *args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "...\sqsgenerator\commands\run.py", line 44, in iteration 
    to_dict(final_document), output_format=dump_format
    ^^^^^^^^^^^^^^^^^^^^^^^
  File "...\sqsgenerator\io.py", line 288, in to_dict
    np.float128: float,
    ^^^^^^^^^^^
  File "...\numpy\__init__.py", line 414, in __getattr__
    raise AttributeError("module {!r} has no attribute "
AttributeError: module 'numpy' has no attribute 'float128'. Did you mean: 'float16'?

Just searching around a little bit online, it looks like numpy.float128 is unavailable on Windows and Mac (at least M1, maybe also M2). I re-ran the script on the same machine but under WSL (Debian) and it completed without errors. I got a well-formatted *.result.yaml file that I was able to export as a .cif. So this appears to be an issue on non-linux operating systems only.

The simple fix would seem to be just exporting with float-64 precision instead: this discussion suggests that even where the name numpy.float128 is available it is probably not actually giving 128 bits of precision, so just changing the output to float64 seems like it might be fine. Otherwise you could test for float128 support before exporting, and export with float64 only if it's not available.

[dgehringer]

Hi @realitychemist !

Thanks a lot for digging that deep!
Indeed it is true that wide integer types are missing on Windows!
Actually we also need those types to generate random numbers. Therefore, there's already a Windows specific workaround

sqsgenerator/sqsgenerator/core/python/CMakeLists.txt

Line 33 in cc81881

FetchContent_Declare(

But that should be easy to fix!

Thanks again for reporting and for helping so much

Best
@dgehringer