adding first tests

Author: skfegan

CodeEntropy/tests/assert.py CodeEntropy/tests/data/assert.pyCodeEntropy/tests/assert.py renamed to CodeEntropy/tests/data/assert.py

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+import pytest
+import numpy
+from CodeEntropy import EntropyFunctions as EF
+
+## Test conformational_entropy

CodeEntropy/tests/test_CodeEntropy.py

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+import pytest
+import numpy
+from CodeEntropy import EntropyFunctions as EF
+
+## Test frequency_calculation (calculate vibrational frequencies from eigenvalues of covariance matrix)
+# Given lambda value(s) do you get the correct frequency
+
+# test when lambda is zero
+def test_frequency_calculation_0():
+    lambdas = 0
+    temp = 298
+
+    frequencies = EF.frequency_calculation(lambdas, temp)
+
+    assert frequencies == 0
+
+# test when lambdas are positive 
+def test_frequency_calculation_pos():
+    lambdas = numpy.array([585495.0917897299, 658074.5130064893, 782425.305888707])
+    temp = 298
+
+    frequencies = EF.frequency_calculation(lambdas, temp)
+
+    assert frequencies == pytest.approx([1899594266400.4016, 2013894687315.6213, 2195940987139.7097])
+
+# TODO test for error handling when lambdas are negative
+
+

CodeEntropy/tests/test_EntropyFunctions/test_conformational_entropy.py

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+import pytest
+import numpy
+from CodeEntropy import EntropyFunctions as EF
+
+## Test orientational_entropy