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Changed if logic slightly
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calvinp0 committed Nov 14, 2023
1 parent ea7d34b commit 69f605c
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions arc/job/adapters/qchem.py
Original file line number Diff line number Diff line change
Expand Up @@ -340,7 +340,8 @@ def write_input_file(self) -> None:
input_dict['job_type_1'] = 'freq'
if self.irc_direction == 'forward':
irc_direction_value = 1
elif self.irc_direction == 'reverse':
else: # We assume that if it is not forward, then it must be reverse self.irc_direction == 'reverse' -
# this also fixes any CodeQL errors regarding the irc_direction_value not being defined
irc_direction_value = -1
input_dict['job_type_2'] = f"\n\n@@@\n$molecule\nread\n$end\n$rem" \
f"\n JOBTYPE rpath" \
Expand Down Expand Up @@ -431,7 +432,6 @@ def generate_qchem_scan_angles(self,start_angle: int, step: int) -> (int, int, i
# We will need to find the starting angle that when added by the step size will be 180
target_sum = 180
quotient = target_sum // step
remainder = target_sum % step
starting_number = target_sum - (quotient * step)
scan1_start = starting_number
scan1_end = 180
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