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bug related to setting timestep in LammpsReader fixed
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hechtprojects committed Apr 18, 2024
1 parent edcab22 commit d61278e
Showing 1 changed file with 2 additions and 4 deletions.
6 changes: 2 additions & 4 deletions amep/reader.py
Original file line number Diff line number Diff line change
Expand Up @@ -204,9 +204,6 @@ def __init__(
first = int(self.start*len(files)) # first dump file index
last = int(self.stop*len(files)) # last dump file index

# get time step from log file
self.dt = self.__get_timestep_from_logfile()

# dump files to load
files = files[first:last:self.nth]

Expand Down Expand Up @@ -530,7 +527,8 @@ def __init__(
)

self.steps = steps
self.times = steps*self.dt
# get time step from log file (this also sets self.times)
self.dt = self.__get_timestep_from_logfile()
self.d = d
except Exception as e:
os.remove(os.path.join(savedir, "#temp#"+trajfile))
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