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Implementation of Logger and Finishes DiceInterface Tests

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This commit is contained in:
Vitor Hideyoshi
2023-04-27 03:48:23 -03:00
parent 420b36b872
commit f1deff4786
8 changed files with 517 additions and 26 deletions
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6
diceplayer/shared/interface/dice_interface.py
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@@ -167,7 +167,7 @@ class DiceInterface(Interface):
xyz_lines = last_xyz_file.readlines()
nsites_mm = 0
for i in range(len(self.step.nmol)):
for i in range(1, len(self.step.nmol)):
nsites_mm += self.step.nmol[i] * len(self.step.molecule[i].atom)
xyz_lines = xyz_lines[-nsites_mm:]
@@ -379,9 +379,9 @@ class DiceInterface(Interface):
)
if exit_status != 0:
raise Exception(f"Dice process step{cycle:02d}-p{proc:02d} did not exit properly")
raise RuntimeError(f"Dice process step{cycle:02d}-p{proc:02d} did not exit properly")
with open(Path(file_name + ".out"), 'r') as outfile:
flag = outfile.readlines()[DICE_FLAG_LINE].strip()
if flag != DICE_END_FLAG:
raise Exception(f"Dice process step{cycle:02d}-p{proc:02d} did not exit properly")
raise RuntimeError(f"Dice process step{cycle:02d}-p{proc:02d} did not exit properly")