Skip to content

Commit 8df2486

Browse files
committed
Revert "test vibrational entropy"
This reverts commit c5708f1.
1 parent e25063d commit 8df2486

4 files changed

Lines changed: 2 additions & 25 deletions

File tree

CodeEntropy/tests/test_EntropyFunctions/test_frequency_calculation.py

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -15,7 +15,6 @@ def test_frequency_calculation_0():
1515
assert frequencies == 0
1616

1717
# test when lambdas are positive
18-
# the data for this test came from running CodeEntropy0.3 at the whole molecule level with 1AKI_ws.tpr and 1AKI_ws.trr from the CodeEntropy0.3/Examples
1918
def test_frequency_calculation_pos():
2019
lambdas = numpy.array([585495.0917897299, 658074.5130064893, 782425.305888707])
2120
temp = 298

CodeEntropy/tests/test_EntropyFunctions/test_vibrational_entropy.py

Lines changed: 0 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,7 +6,6 @@
66
# Given a matrix does the code calculate the correct entropy value
77

88
# test for matrix_type force, highest level=yes
9-
# the data for this test came from running CodeEntropy0.3 at the whole molecule level with 1AKI_ws.tpr and 1AKI_ws.trr from the CodeEntropy0.3/Examples
109
def test_vibrational_entropy_polymer_force():
1110
matrix = numpy.array([[4.67476, -0.04069, -0.19714],[-0.04069, 3.86300, -0.17922],[-0.19714, -0.17922, 3.66307]])
1211
matrix_type = "force"
@@ -20,7 +19,6 @@ def test_vibrational_entropy_polymer_force():
2019
# test for matrix_type force, highest level=no
2120

2221
# test for matrix_type torque
23-
# the data for this test came from running CodeEntropy0.3 at the whole molecule level with 1AKI_ws.tpr and 1AKI_ws.trr from the CodeEntropy0.3/Examples
2422
def test_vibrational_entropy_polymer_torque():
2523
matrix = numpy.array([[6.69611, 0.39754, 0.57763],[0.39754, 4.63265, 0.38648],[0.57763, 0.38648, 6.34589]])
2624
matrix_type = "torque"

CodeEntropy/tests/test_GeometricFunctions/test_get_sphCoord_axes.py

Lines changed: 0 additions & 22 deletions
This file was deleted.

CodeEntropy/tests/test_main.py

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,9 @@
44

55
# Import package, test suite, and other packages as needed
66
import sys
7+
78
import pytest
9+
810
import CodeEntropy
911

1012

0 commit comments

Comments
 (0)