Unable to run examples about xerus HOT 5 CLOSED

Hi there, from a quick glance at your errors, it looks like you are running on a Windows machine. Please note this section of the installation docs:

System OS

Xerus only supports Linux based and macOS systems. Xerus was mostly developed in Ubuntu 20.04 and have been also tested in CentOS 7.x and MacOS systems (Intel) (M1 machines not available for testing.)

NOTE: As of version 1.1b we started PARTIALLY supporting Windows (currently under testing). All features related to PHASE MATCHING and SEARCHING seem to be working (Win10 python 3.8, Win11 python 3.8). However, refinement optimization seems to not work in Windows yet. There is no ETA to support this. We recommend still using UNIX based systems (Linux/macOS).

It looks like it might be failing to write or find the given file due to the convention Windows takes for directory names (i.e. \ instead of the Unix /). If you are constrained to Windows, perhaps you could try installing Python and Xerus under Cygwin or Windows Subsystem for Linux?

from xerus.

Hello!

Thanks for the report. Indeed it seems that the newest versions of optimade are not working with the current interface. I will later send a PR to fix the optimade version to 0.16 as you said and I will investigate later on what caused the issue. Furthemore, as Evan said the issue is probably coming from pathing issues of Windows. Although I had managed to make part of Xerus run with Windows in a earlier version, I have since changed the pathing for downloading structures and that might made it break in Windows, specially since I dont test on it.

I will try to work on this problem and see if if I can fix on Windows, but on the meantime, if possible, could you try to run in Linux?

I had no issues with the scipy version in Linux too. I will get back to you when I find out the issue causing this problem in Windows.

from xerus.

Hello,

I am now able to run the examples by using Windows Subsystem for Linux. I had to downgrade optimade version to 0.16.
Although the optimization is now complete when I run the optimizer, I still see the following error in the logs:
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

from xerus.

Thanks for the feedback.

This error seems to stems from the fortran binaries from GSAS II if I am not wrong. My guess is when we give some really wrong combination (or paramater combination) to refine, it can have trouble doing some calculations.

From my experience, those erros seems to no affect (atleast the phase matching algorithm) the final results. So I guess you can ignore those for now since I have no way of debugging / fixing them.

In any case, thanks for reporting the optimade issue. I hope to get a patch this month to fix those issues, including Windows pathing problem.

from xerus.

I sincerely appreciate your assistance in solving my problem. Thank You.

from xerus.