Protocol for automatic testing of calculations. The result is compared to reference value provided in the input and a report is printed.
The following examples, along with all other files needed to run them, can be found in the directory cuby4/protocols/test/examples
#=============================================================================== # Test example 1 - test multiple methods #=============================================================================== # This example combines the Test and Multistep protocols, checking whether # HF/6-31G results from different interfaces are the same. job: multistep steps: turbomole, psi4, orca, cfour, gaussian verbosity: brief # Do not print decorations for each step # This is the test setup - reference value, tolerance threshold and # calculation block containing the tested calculation calculation_common: job: test test_result: -47680.807444 test_result_type: energy test_threshold: 0.00001 # very tight thershold, to see some differences calculation: job: energy geometry: A24:water method: hf density_fitting: none basisset: 6-31G charge: 0 # For each step, we set up the test name and interface to be used for # the calculation calculation_turbomole: test_name: Turbomole HF/6-31G energy calculation: interface: turbomole calculation_psi4: test_name: Psi4 HF/6-31G energy calculation: interface: psi4 calculation_orca: test_name: Orca HF/6-31G energy calculation: interface: orca calculation_cfour: test_name: Cfour HF/6-31G energy calculation: interface: cfour calculation_gaussian: test_name: Gaussian HF/6-31G energy calculation: interface: gaussian
Turbomole HF/6-31G energy [ OK ] Psi4 HF/6-31G energy [ OK ] Orca HF/6-31G energy [ OK ] Cfour HF/6-31G energy [ OK ] Gaussian HF/6-31G energy [ DIFFERS ] The energy differs by 3.134905273327604e-05 kcal/mol (6.574773879426177e-08 %)