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PicoCentauri committed Jul 10, 2024
1 parent 19134e5 commit a237de3
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Showing 3 changed files with 8 additions and 105 deletions.
5 changes: 3 additions & 2 deletions tests/metatensor/test_base_metatensor.py
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Expand Up @@ -2,13 +2,14 @@
import torch
from packaging import version

import meshlode


mts_torch = pytest.importorskip("metatensor.torch")
mts_atomistic = pytest.importorskip("metatensor.torch.atomistic")
meshlode_metatensor = pytest.importorskip("meshlode.metatensor")


class CalculatorTest(meshlode_metatensor.base.CalculatorBaseMetatensor):
class CalculatorTest(meshlode.metatensor.base.CalculatorBaseMetatensor):
def _compute_single_system(
self, positions, charges, cell, neighbor_indices, neighbor_shifts
):
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99 changes: 0 additions & 99 deletions tests/metatensor/test_calculators.py

This file was deleted.

9 changes: 5 additions & 4 deletions tests/metatensor/test_workflow_metatensor.py
Original file line number Diff line number Diff line change
Expand Up @@ -6,10 +6,11 @@
import torch
from packaging import version

import meshlode


mts_torch = pytest.importorskip("metatensor.torch")
mts_atomistic = pytest.importorskip("metatensor.torch.atomistic")
meshlode_metatensor = pytest.importorskip("meshlode.metatensor")


ATOMIC_SMEARING = 0.1
Expand All @@ -22,17 +23,17 @@
@pytest.mark.parametrize(
"CalculatorClass, params",
[
(meshlode_metatensor.DirectPotential, {}),
(meshlode.metatensor.DirectPotential, {}),
(
meshlode_metatensor.EwaldPotential,
meshlode.metatensor.EwaldPotential,
{
"atomic_smearing": ATOMIC_SMEARING,
"lr_wavelength": LR_WAVELENGTH,
"subtract_self": SUBTRACT_SELF,
},
),
(
meshlode_metatensor.PMEPotential,
meshlode.metatensor.PMEPotential,
{
"atomic_smearing": ATOMIC_SMEARING,
"mesh_spacing": MESH_SPACING,
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