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testsRelated to testing the codeRelated to testing the code
Description
Currentlty, we test our forces against references forces computed with GROAMACS:
torch-pme/tests/calculators/test_values_ewald.py
Lines 225 to 237 in 3540a81
| def test_random_structure( | |
| cutoff, frame_index, scaling_factor, ortho, calc_name, full_neighbor_list | |
| ): | |
| """ | |
| Verify that energy, forces and stress agree with GROMACS. | |
| Structures consisting of 4 Na and 4 Cl atoms placed randomly in cubic cells of | |
| varying sizes. | |
| GROMACS values are computed with SPME and parameters as defined in the manual: | |
| https://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#ewald | |
| .. code-block:: none |
Additionally, we should add tests that are independent from a references for the forces using simple finite difference tests.
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testsRelated to testing the codeRelated to testing the code