Tests

Changed in version 2.12: Migrated from GoogleTest to Catch2. All tests use the TEST_CASE / TEST_CASE_METHOD macros with Catch2 matchers.

We have a robust test suite consisting of unit tests and integration tests. All tests are registered via meson’s array iteration pattern and run with meson test -C builddir.

Test inventory

Test

File

Data

What it covers

test_impldim

ImpDimerTest.cpp

saddle_search

Improved dimer eigenmode search

strparse_run

StringHelpersTest.cpp

–

String parsing utilities

test_matter

MatterTest.cpp

neb_morse

Matter construction, copy, PBC, forces

test_pot

PotTest.cpp

neb_morse

LJ potential energy/force sanity

test_zbl

ZBLPotTest.cpp

au_si

ZBL potential switching function

test_extpot

ExtPotTest.cpp

extpot

External potential file interface

test_proj_rot_trans

ProjectOutRotTransTest.cpp

–

Rotation/translation projection

test_epicenters

EpiCentersTest.cpp

Pt_Heptamer_FrozenLayers

Displacement epicenter selection

test_storage_order

StorageOrderTest.cpp

–

Eigen storage order verification

test_pot_registry

PotRegistryTest.cpp

–

Force call tracking registry

test_neb_lj

NEBMorseTest.cpp

neb_morse

NEB convergence on Morse cluster

test_neb_regression

NEBRegressionTest.cpp

neb_morse

NEB regression (CI-NEB barrier)

test_dimer

DimerTest.cpp

neb_morse

Eigenmode strategy pattern

test_saddle

SaddleSearchTest.cpp

neb_morse

MinModeSaddleSearch integration

test_confileio

ConFileIOTest.cpp

neb_morse

CON file round-trip I/O

test_socket_nwchem

SocketNWChemPotTest.cpp

nwchem_test

NWChem socket potential (needs nwchem)

Optional tests (enabled by build flags):

  • test_ase_pot (with_ase): ASE Python calculator

  • test_mta (with_metatomic): Metatomic ML potential

  • test_xtb (with_xtb): XTB semiempirical

  • test_cineb_xtb (with_xtb): CI-NEB with XTB

  • test_serve_spec (with_serve): Serve mode endpoint parsing

Writing and registering tests

Tests use Catch2 (amalgamated, vendored in thirdparty/catch2/). Each test file is compiled with the amalgamated source and linked against eonclib.

Registration uses meson’s array iteration:

test_array = [
    ['test_name', 'TestFile.cpp', 'data_dir'],
]
foreach test : test_array
    test(test.get(0),
        executable(test.get(0),
            sources: ['gtests/' + test.get(1),
                      'thirdparty/catch2/catch_amalgamated.cpp'],
            dependencies: test_deps,
            include_directories: _incdirs,
            cpp_args: test_args,
            link_with: _linkto,
        ),
        workdir: meson.project_source_root()
            + '/client/unit_tests/data/systems/' + test.get(2),
    )
endforeach

Test data

Test data lives in client/unit_tests/data/systems/. Each subdirectory contains the config.ini, pos.con, and any other files needed by the test. The neb_morse dataset (7-atom LJ cluster) is shared by most tests.

Running tests

# All tests
pixi run -e dev meson test -C builddir

# Single test
pixi run -e dev meson test -C builddir test_neb_lj

# With verbose output
pixi run -e dev meson test -C builddir -v