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Adding Tests

For a new test you need a new folder in "run" directory contains a script named "RUN". "RUN" can be written in any scripting language but make sure that you have the runtime environment everywhere. For your script you may consider these points.

  • It should be possible to generate reference file(if it is necessary) using "GEN" environment variable.

  • Reference files should be saved with .$REF extension this helps to keep ref file for both parallel and non parallel calculations.

  • You can use input template file also wave function to avoid unnecessary repeated files but it is not mandatory.

  • in case of failure "FAILED=1" environment variable should be exported and a warning should be printed (red color code font) is preferred.

You can look at "run/01_sample" folder as an example.

Updating References

Only do this for a good reason! Has to be discussed with the Amolqc administrator!

cd testsuite/run
chmod +x tests.sh

./tests.sh GEN

generates reference files for single core calculations

./tests.sh PARALLELGEN

generates reference files for calculations with two cores