Comments (5)
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.
Related Issues (20)
- Add timeout settings to Optimade querier HOT 2
- Allow to use first run simulations for subsequent runs of a given element space HOT 1
- Update Examples notebooks HOT 1
- How to handle multi user for the same installation? (Simultaneous query) HOT 1
- Finish the new testing method
- Change CI to be OS indepedent
- Deprecate 'tcif.py' and move testing to not be a script
- Change streamlit from input to forms
- Add option for 'is ceramic' in streamlit interface HOT 1
- Fix dummy not being added when a certain element combination returns no data
- Evaluate and Implement adding temperature restriction to COD
- Set HTTP `User-Agent` header for `requests` HOT 1
- Update to newest Materials project API HOT 1
- CI cannot install gfortran anymore HOT 3
- discussion: Repeat querying HOT 1
- GSASII Scriptable
- Black box optimizer
- Installation problem with conda/pip
- Any interest in adding the Alexandria database through the optimade api?
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from xerus.