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Force test using finite differences #146

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PicoCentauri opened this issue Jan 22, 2025 · 0 comments
Open

Force test using finite differences #146

PicoCentauri opened this issue Jan 22, 2025 · 0 comments
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tests Related to testing the code

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@PicoCentauri
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Currentlty, we test our forces against references forces computed with GROAMACS:

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.

@PicoCentauri PicoCentauri added the tests Related to testing the code label Jan 22, 2025
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