When running a normal optimization loop while my q2mm version was set to the seminario branch, I ran into an error that did not occur after I switched to the master branch. This error caused the program to crash and not return the opt file.
Traceback
Traceback (most recent call last):
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/opt.py", line 36, in wrapper
return func(*args, **kwargs)
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/simplex.py", line 155, in run
params = select_simp_params_on_derivs(
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/simplex.py", line 414, in select_simp_params_on_derivs
calc_simp_var(params)
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/simplex.py", line 401, in calc_simp_var
param.simp_var = param.d2 / param.d1**2.
ZeroDivisionError: float division by zero
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/loop.py", line 430, in <module>
main(sys.argv[1:])
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/loop.py", line 424, in main
loop.run_loop_input(lines)
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/loop.py", line 144, in run_loop_input
self.ff = loop.opt_loop()
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/loop.py", line 64, in opt_loop
self.ff = self.run_loop_input(
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/loop.py", line 383, in run_loop_input
self.ff = simp.run(r_data=self.ref_data)
File "/afs/crc.nd.edu/user/l/landreol/q2mm/q2mm/opt.py", line 48, in wrapper
papa_bear.best_ff.export_ff(papa_bear.best_ff.path)
AttributeError: 'list' object has no attribute 'export_ff'
To Reproduce
You should be able to reproduce it by running run.job in the compressed folder, but it did take a few hours to crash out. The output of the run is also in the folder and is named run.o194770. I am guessing it would also happen if you reduced the number of structures used in the optimization, but I did not try that.
ir_hydrog_seminario_error.tar.gz
Description
When running a normal optimization loop while my q2mm version was set to the seminario branch, I ran into an error that did not occur after I switched to the master branch. This error caused the program to crash and not return the opt file.
Traceback
To Reproduce
You should be able to reproduce it by running run.job in the compressed folder, but it did take a few hours to crash out. The output of the run is also in the folder and is named run.o194770. I am guessing it would also happen if you reduced the number of structures used in the optimization, but I did not try that. ir_hydrog_seminario_error.tar.gz