work around bug in gromacs.utilities.AttributeDict

- fix #1840
- fix failure of mdpow-solvation script "AttributeError: 'AttributeDict' object
  has no attribute 'Gibbs'"
- update CHANGES
- only manually/locally tested

CHANGES

@@ -13,6 +13,8 @@ Fixes
 
 * restrict alchemlyb to <0.5.0 for Python 2 (otherwise the installation fails
   due to an unsatisfiable pandas dependency) (#180)
+* fix failure of mdpow-solvation script "AttributeError: 'AttributeDict' object
+  has no attribute 'Gibbs'" (#180)
 
 
 2021-08-02    0.7.0

mdpow/fep.py

@@ -1400,7 +1400,7 @@ def p_transfer(G1, G2, **kwargs):
                 logger.error(errmsg)
                 raise ValueError(errmsg)
 
-        if kwargs['force'] or (not hasattr(G.results.DeltaA, 'Gibbs')):
+        if kwargs['force'] or 'Gibbs' not in G.results.DeltaA:
             # write out the settings when the analysis is performed
             logger.info("The solvent is %s .", G.solvent_type)
             logger.info("Estimator is %s.", estimator)

scripts/mdpow-solvationenergy

@@ -132,7 +132,7 @@ def run_gsolv(solvent, directory, **kwargs):
         kwargs.setdefault('SI', gsolv.SI)
 
     # make sure that we have data
-    if kwargs['force'] or (not hasattr(gsolv.results.DeltaA, 'Gibbs')):
+    if kwargs['force'] or 'Gibbs' not in gsolv.results.DeltaA:
         logger.info("[%(directory)s] Forcing (re)analysis of hydration free energy data", vars())
         # write out the settings when the analysis is performed
         logger.info("Estimator is %s.", estimator)