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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
Additionally, we should add tests that are independent from a references for the forces using simple finite difference tests.
The text was updated successfully, but these errors were encountered:
kvhuguenin
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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
Additionally, we should add tests that are independent from a references for the forces using simple finite difference tests.
The text was updated successfully, but these errors were encountered: