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Delphi updates #54

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8fd1c65
updated regexes and failcheck for delphi
CHerfarth Sep 16, 2025
fa952c0
removed missing energy vals
CHerfarth Sep 16, 2025
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21 changes: 11 additions & 10 deletions biskit/exe/delphi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -291,12 +291,14 @@ class Delphi( Executor ):
'all_aminont03.in',
'all_nuc02.in' ]

RE_E_GRID = r'total grid energy\s+:\s+(?P<egrid>[0-9\-\.]+)\s+kt'
RE_E_COUL = r'coulombic energy\s+:\s+(?P<ecoul>[0-9\-\.]+)\s+kt'
RE_E_SELF = r'self-reaction field energy\s+:\s+(?P<eself>[0-9\-\.]+)\s+kt'
RE_E_RXN = r'corrected reaction field energy\s*:\s+(?P<erxn>[0-9\-\.]+)\s+kt'
RE_E_RXNT = r'total reaction field energy\s*:\s+(?P<erxnt>[0-9\-\.]+)\s+kt'
RE_SURFCH = r'total s\.charge\,no epsin carrying\s*:\s+(?P<scharge>[0-9\-\.]+)'
RE_E_GRID = r'Energy> Total grid energy\s+:\s+(?P<egrid>[0-9\-\.]+)\s+kT'
RE_E_COUL = r'Energy> Coulombic energy\s+:\s+(?P<ecoul>[0-9\-\.]+)\s+kT'
RE_E_RXN = r'Energy> Corrected reaction field energy\s*:\s+(?P<erxn>[0-9\-\.]+)\s+kT'
#Note: These are energy values not in the output of Delphi v8 anymore.
#Programs relying on these energy terms will fail
#RE_E_SELF = r'self-reaction field energy\s+:\s+(?P<eself>[0-9\-\.]+)\s+kT'
#RE_E_RXNT = r'total reaction field energy\s*:\s+(?P<erxnt>[0-9\-\.]+)\s+kT'
#RE_SURFCH = r'total s\.charge\,no epsin carrying\s*:\s+(?P<scharge>[0-9\-\.]+)'


def __init__( self,
Expand Down Expand Up @@ -582,7 +584,7 @@ def isFailed( self ):
Overrides Executor method
"""
return self.output is None or \
not 'energy calculations done' in self.output
not 'PROGRAM EXITS SUCCESSFULLY' in self.output

def fail( self ):
"""
Expand All @@ -593,7 +595,7 @@ def fail( self ):
self.log.add( s )
if self.output:
s = 'The last message from DelPhi reads as follows:\n'
s += '\n'.join( self.output.split('\n')[-3:] )
s += '\n'.join( self.output.split('\n')[-300:] )
self.log.add( s )
else:
self.log.add( 'There does not seem to be any DelPhi output.')
Expand All @@ -617,8 +619,7 @@ def parseOutput( self ):
Assumes output file has been parsed into self.output
"""
r = {}
for pattern in [self.RE_E_COUL, self.RE_E_GRID, self.RE_E_RXN,
self.RE_E_SELF, self.RE_E_RXNT, self.RE_SURFCH]:
for pattern in [self.RE_E_COUL, self.RE_E_GRID, self.RE_E_RXN, ]:
ex = re.compile( pattern )
hit = ex.search( self.output )
try:
Expand Down