Skip to content

Force test using finite differences #146

@PicoCentauri

Description

@PicoCentauri

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.

Metadata

Metadata

Assignees

Labels

testsRelated to testing the code

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions