diff --git a/nomad_dos_fingerprints/DOSfingerprint.py b/nomad_dos_fingerprints/DOSfingerprint.py index 9aa8d2effcdd753781ac17b38b07bcd370cccc16..bf0e6db91df20e4a2536bff8429d287f4d84e2f3 100644 --- a/nomad_dos_fingerprints/DOSfingerprint.py +++ b/nomad_dos_fingerprints/DOSfingerprint.py @@ -10,5 +10,8 @@ class DOSFingerprint(): self.indices = [] - def calculate(dos_energies, dos_values): + def calculate(self, dos_energies, dos_values): pass + + def _integrate_to_bins(self, xs, ys): + return xs, ys \ No newline at end of file diff --git a/tests/test_DOSfingerprint.py b/tests/test_DOSfingerprint.py new file mode 100644 index 0000000000000000000000000000000000000000..facd776c271273adf625b6e12eaa4bb5320aca0f --- /dev/null +++ b/tests/test_DOSfingerprint.py @@ -0,0 +1,11 @@ +import pytest +import numpy as np + +from nomad_dos_fingerprints import DOSFingerprint + +def test_integrate_to_bins(): + test_data_x = np.linspace(0, np.pi, num = 100) + test_data_y = [np.sin(x) for x in test_data_x] + fp = DOSFingerprint() + energies, dos = fp._integrate_to_bins(test_data_x, test_data_y) + assert np.isclose(sum(dos), 2) \ No newline at end of file