diff --git a/tests/test_neb.py b/tests/test_neb.py index a34dd85..9a16006 100644 --- a/tests/test_neb.py +++ b/tests/test_neb.py @@ -73,6 +73,8 @@ def prepare_images(): relax = QuasiNewton(final) relax.run(fmax=0.05) + initial.calc = None + final.calc = None return initial, final #initial, final = prepare_images() @@ -103,8 +105,7 @@ def prepare_images(): def test_neb(prepare_images): - calc = EMT() -# calc = (EMT, [], {}) + calc = (EMT, [], {}) initial, final = prepare_images images = [initial] @@ -117,12 +118,13 @@ def test_neb(prepare_images): dyn = DyNEB(images) dyn.interpolate('idpp') - inputs = ConfigSet(dyn.images) + inputs = [list(dyn.images)] + inputs = ConfigSet(inputs) outputs = OutputSpec() print("input : ", inputs) images_opt = neb.NEB( - inputs, - outputs, + inputs.groups(), + outputs, calc, logfile="-", verbose=True,