make black happy

mdpow/equil.py

@@ -535,9 +535,8 @@ def _MD(self, protocol, **kwargs):
         kwargs["top"] = self.files.topology
         kwargs["includes"] = asiterable(kwargs.pop("includes", [])) + self.dirs.includes
         kwargs["ndx"] = self.files.ndx
-        kwargs[
-            "mainselection"
-        ] = None  # important for SD (use custom mdp and ndx!, gromacs.setup._MD)
+        # important for SD (use custom mdp and ndx!, gromacs.setup._MD):
+        kwargs["mainselection"] = None
         self._checknotempty(kwargs["struct"], "struct")
         if not os.path.exists(kwargs["struct"]):
             # struct is not reliable as it depends on qscript so now we just try everything...

mdpow/fep.py

@@ -1137,7 +1137,7 @@ def analyze(self, force=False, stride=None, autosave=True, ncorrel=25000):
                 "tcorrel": tc,
             }
             # Combined Simpson rule integration:
-            # Used to have 'even="last"' because dV/dl is smoother at the beginning so 
+            # Used to have 'even="last"' because dV/dl is smoother at the beginning so
             # using trapezoidal integration there makes less of an error (one hopes...)
             # but recent versions of scipy (eg 1.14) always use Cartwright's approach
             # for the last interval and "even" is not a kwarg anymore.