Protocol test

Protocol for automatic testing of calculations. The result is compared to reference value provided in the input and a report is printed.

Input structure

The protocol requires following blocks in the input:

Keywords used

Keywords specific for this protocol:

Examples

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

Produces output:

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 %)