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Changed Gaussian and AIMAll output files
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MattBurn committed Jun 18, 2020
1 parent ef88ddf commit c47fba1
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions ICHOR.py
Original file line number Diff line number Diff line change
Expand Up @@ -2179,8 +2179,8 @@ def setup_arguments(self): pass

def load_modules(self): pass

def create_outfile(self, infile):
return os.path.splitext(infile)[0] + ".log"
def create_outfile(self, infile, ext="log"):
return os.path.splitext(infile)[0] + f".{ext}"

def _read_data_file_string(self, datafile, data, delimiter=","):
if len(self) == 1 and not _data_lock:
Expand Down Expand Up @@ -2264,7 +2264,7 @@ def njobs(self):

def add(self, gjf_file, outfile=None):
self.infiles += [gjf_file]
self.outfiles += [self.create_outfile(gjf_file)] if not outfile else [outfile]
self.outfiles += [self.create_outfile(gjf_file, ext="gau")] if not outfile else [outfile]

def load_modules(self):
self.modules["csf3"] = ["apps/binapps/gaussian/g09d01_em64t"]
Expand Down Expand Up @@ -2305,7 +2305,7 @@ def __init__(self):

def add(self, wfn_file, outfile=None):
self.infiles += [wfn_file]
self.outfiles += [self.create_outfile(wfn_file)] if not outfile else [outfile]
self.outfiles += [self.create_outfile(wfn_file, ext="aim")] if not outfile else [outfile]

def load_modules(self):
self.modules["ffluxlab"] = ["apps/aimall/17.11.14"]
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