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OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Add input for tests #177

Closed tkoskela closed 11 months ago

tkoskela commented 1 year ago

First step in populating the test suite. Collect input files for whole-code (integration) tests in f-develop-test-suite

davidbowler commented 1 year ago

Any test input should be added to a separate sub-directory in the testsuite directory within the f-develop-test-suite branch.

davidbowler commented 11 months ago

Something seems to be broken with the python version here. @tkoskela Can you take a look please?

davidbowler commented 11 months ago

Actually I've now (at a very basic level) fixed this; syntax in Makefile.yml (python version needed quotes); adding numpy to pip install; adjusting the decimals to four.

I think that it would be better if we could have different numbers of decimal points for each test, if that's easy to add (stress should be fewer decimals than energy, for instance). I've shifted to four decimals for now.

davidbowler commented 11 months ago

This is now done, and we have (initial) working tests and CI.