diff --git a/nomad_dos_fingerprints/DOSfingerprint.py b/nomad_dos_fingerprints/DOSfingerprint.py new file mode 100644 index 0000000000000000000000000000000000000000..de519b5104201361e858550e2dc568e4a04e34bd --- /dev/null +++ b/nomad_dos_fingerprints/DOSfingerprint.py @@ -0,0 +1,14 @@ +import numpy as np +from bitarray import bitarray + +ELECTRON_CHARGE = 1.602176565e-19 + +class DOSFingerprint(): + + def __init__(self): + self.bins = [] + self.indices = [] + + + def calculate(dos_energies, dos_values, grid_id): + pass diff --git a/requirements.txt b/requirements.txt index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..9955deccd941f6c55582dcec1e96d1caf2e1980f 100644 --- a/requirements.txt +++ b/requirements.txt @@ -0,0 +1,2 @@ +pytest +pytest-cov diff --git a/tests/test_functional.py b/tests/test_functional.py new file mode 100644 index 0000000000000000000000000000000000000000..690ce8fcf67b24428eeee756576259f1eb84b9b9 --- /dev/null +++ b/tests/test_functional.py @@ -0,0 +1,5 @@ +from nomad_dos_fingerprints import DOSFingerprint() +import pytest, os + +def test_fingerprint_values(): + pass