diff --git a/examples/heat-capacity/heat-capacity.py b/examples/heat-capacity/heat-capacity.py index 57296e57..b236c551 100644 --- a/examples/heat-capacity/heat-capacity.py +++ b/examples/heat-capacity/heat-capacity.py @@ -1,6 +1,7 @@ """ todo -- simplify the total energy read in, the kinetic energy read-in, temperature read-in """ + # ========================================================= # IMPORTS # ========================================================= diff --git a/pymbar/__init__.py b/pymbar/__init__.py index 6eba7885..d692f01b 100644 --- a/pymbar/__init__.py +++ b/pymbar/__init__.py @@ -49,4 +49,5 @@ ] from . import _version -__version__ = _version.get_versions()['version'] + +__version__ = _version.get_versions()["version"] diff --git a/pymbar/tests/test_mbar.py b/pymbar/tests/test_mbar.py index b14055ee..cbb629ca 100644 --- a/pymbar/tests/test_mbar.py +++ b/pymbar/tests/test_mbar.py @@ -397,7 +397,7 @@ def test_mbar_compute_entropy_and_enthalpy(mbar_and_test, with_uxx=True): [ (True, True), (True, False), - (False, False) + (False, False), # False True handled by main test ], ) diff --git a/pymbar/testsystems/exponential_distributions.py b/pymbar/testsystems/exponential_distributions.py index 02031ebd..1d718ee6 100644 --- a/pymbar/testsystems/exponential_distributions.py +++ b/pymbar/testsystems/exponential_distributions.py @@ -2,7 +2,6 @@ class ExponentialTestCase(object): - """Test cases using exponential distributions. Examples diff --git a/pymbar/testsystems/harmonic_oscillators.py b/pymbar/testsystems/harmonic_oscillators.py index 0eac94c0..32ac4cd6 100644 --- a/pymbar/testsystems/harmonic_oscillators.py +++ b/pymbar/testsystems/harmonic_oscillators.py @@ -2,7 +2,6 @@ class HarmonicOscillatorsTestCase(object): - """Test cases using harmonic oscillators. Examples diff --git a/pymbar/utils.py b/pymbar/utils.py index 895aa574..02029a59 100644 --- a/pymbar/utils.py +++ b/pymbar/utils.py @@ -399,28 +399,24 @@ def check_w_normalized(W, N_k, tolerance=1.0e-4): class ParameterError(Exception): - """ An error in the input parameters has been detected. """ class ConvergenceError(Exception): - """ Convergence could not be achieved. """ class BoundsError(Exception): - """ Could not determine bounds on free energy """ class DataError(Exception): - """ Data is inconsistent. """