conquest/testsuite

CONQUEST test suite.

This directory currently contains three end-to-end tests

• test_001_bulk_Si_1proc_Diag
• test_002_bulk_Si_1proc_OrderN
• test_003_bulk_BTO_polarisation

for Conquest, and a simple python pytest script for checking the correctness of the outputs.

Usage

To run the tests

1. Compile Conquest with make in ../src
2. Run the Conquest executable in the subdirectories named test_00*
3. Check the correctness of the outputs with pytest

These steps can be run automatically using the script run_conquest_test.sh in this directry.

Contributing

To add new tests

1. Add input files and a sample output file (run with IO.Iprint 0 and named Conquest_out.ref) in a new subdirectory under testsuite. The naming convention is test directory names start with test_ followed by a running index with three digits, e.g. 004.
2. Add a new test to TestClass in test_check_output.py. You can use one of the current tests, named test_XXX as templates.
   • Update the directory name passed to path
   • Update the list of parameters in the @pytest.mark.parametrize decorator. The key parameters correspond to fields in the Conquest_out file to be checked against the reference.
   • If necessary, update the read_conquest_out() function to parse a new field from the output.
   • If necessary, update the precision() function to return a custom precision for a given value of the key parameter.
3. Add it as a new Run test XXX step to the CI workflow