Comments (2)
Regarding the CIF tests:
It seems possible to be able to scrap all the structures tests. The changes in the way the refinement is handled plus the constraints set on COD for now (maximum structure volume), seems to have made things much stabler. The testing might be scraped altogether, which will make Xerus much faster in fast time runs.
Finish branch https://github.com/pedrobcst/Xerus/tree/new_testing (run few more tests with an empty database: Run benchmark with new testing versus old testing)
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Regarding simulations:
One way to make things better is for each analysis to only simulate once. Since most of analyze parameters will just be changing the cif dataframe, all the required simulations already exists. Therefore, for subsequent runs tuning the paramaters (ie, delta, g, provider choice etc), we should just use the first run simulation ideally. This might required to rewrite the core of analysis function, but it should be no much work. Will create new issue.
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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
- Unable to run examples HOT 5
- 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?
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