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choderalab · Mar 21, 2024 · 2b39a8b · 2b39a8b
1 parent b23f16e
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Showing 6 changed files with 4 additions and 8 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -2,7 +2,6 @@
 
 
 class HarmonicOscillatorsTestCase(object):
-
     """Test cases using harmonic oscillators.
 
     Examples

diff --git 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.
     """