new version 1.6.1

Author: marioernestovaldes

GMXMMPBSA/exceptions.py

@@ -157,12 +157,14 @@ class InputWarning(MMPBSA_Warning):
     """ If we have a non-fatal warning """
     pass
 
+
 class StabilityWarning(MMPBSA_Warning):
     """
     When define stability calculation and protein or ligand
     """
     pass
 
+
 class GMXMMPBSA_ERROR():
     def __init__(self, msg='gmx_MMPBSA error', exc=MMPBSA_Error):
         logging.error(f"{exc.__name__} \n\n{msg}\n\nCheck the gmx_MMPBSA.log file to report the problem.")

docs/changelog.md

@@ -4,6 +4,13 @@ title: Changelog
 ---
 # Changelog
 
+## gmx_MMPBSA v1.6.1 (04/04/2023)
+
+### Fixes
+
+- PB decomp ends in error (https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/352)
+- Better parsing for errors
+
 ## gmx_MMPBSA v1.6.0 (02/19/2023)
 
 ### Additions