diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index 693a740e8c..b93cf01130 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -273,8 +273,8 @@ turn call the functions in the LAMMPS Fortran module. This part of the unit tests is incomplete since the Fortran module it is based on is incomplete as well. -Adding tests for the C++-style library interface -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Tests for the C++-style library interface +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ The tests in the ``unittest/cplusplus`` folder are somewhat similar to the tests for the C-style library interface, but do not need to test the @@ -283,8 +283,8 @@ the C-style interface. Instead it can focus on the more generic features that are used internally. This part of the unit tests is currently still mostly in the planning stage. -Adding tests for styles computing or modifying forces -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Tests for styles computing or modifying forces +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ These are tests common configurations for pair styles, bond styles, angle styles, kspace styles and certain fix styles. Those are tests @@ -322,7 +322,7 @@ something like the following (see ``mol-pair-zero.yaml``): [...] -The following table describes the listed keys and their purpose for +The following table describes the available keys and their purpose for testing pair styles: .. list-table:: @@ -356,8 +356,18 @@ testing pair styles: - non-Coulomb pair energy after "run 0" * - init_coul - Coulomb pair energy after "run 0" - -The file continues with reference values for stress, energy, and forces. + * - init_stress + - stress tensor after "run 0" + * - init_forces + - forces on atoms after "run 0" + * - run_vdwl + - non-Coulomb pair energy after "run 4" + * - run_coul + - Coulomb pair energy after "run 4" + * - run_stress + - stress tensor after "run 4" + * - run_forces + - forces on atoms after "run 4" The test program will read all this data from the YAML file and then create a LAMMPS instance, apply the settings/commands from the YAML file @@ -384,11 +394,35 @@ the forces on the atoms computed from ``Pair::compute()`` will match individually with the results from ``Pair::single()``, if the pair style does support that functionality. -With this scheme most of the code any any tested pair style will be -executed and consistent results are required for different settings and -between different accelerated pair style variants and the base class, as -well as for computing individual pairs through the ``Pair::single()`` -where supported. +With this scheme a large fraction of the code of any tested pair style +will be executed and consistent results are required for different +settings and between different accelerated pair style variants and the +base class, as well as for computing individual pairs through the +``Pair::single()`` where supported. + +The ``test_pair_style`` tester is used with 4 categories of test inputs: + +- pair styles compatible with molecular systems using bonded + interactions and exclusions. For pair styles requiring a KSpace style + the KSpace computations are disabled. The YAML files match the + pattern "mol-pair-\*.yaml" and the tests are correspondingly labeled + with "MolPairStyle:\*" +- pair styles not compatible with the previous input template. + The YAML files match the pattern "atomic-pair-\*.yaml" and the tests are + correspondingly labeled with "AtomicPairStyle:\*" +- manybody pair styles. + The YAML files match the pattern "atomic-pair-\*.yaml" and the tests are + correspondingly labeled with "AtomicPairStyle:\*" +- kspace styles. + The YAML files match the pattern "kspace-\*.yaml" and the tests are + correspondingly labeled with "KSpaceStyle:\*". In these cases a compatible + pair style is defined, but the computation of the pair style contributions + is disabled. + +The ``test_bond_style`` and ``test_angle_style`` are set up in a similar +fashion and share support functions with the pair style tester. The final +group of tests in this section is for fix styles that add/manipulate forces +and velocities, e.g. for time integration, thermostats and more. Tests for programs in the tools folder diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 8ab2b3fdcb..5f59e44d00 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3459,6 +3459,7 @@ xyz xz xzhou yaff +yaml YAFF Yamada Yaser