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Description
Description
test_morse.py is an important example script because it demonstrates the best-to-date way of producing input files for RustBCA via Python and also demonstrates the effective use of ACPRAS to better reproduce experimental results. run_sim should be set to True in this example so that the simulations run instead of producing plots based on (nonexistent) simulated data.
To Reproduce
python test_morse.py
Expected behavior
run_sim should be True
Error messages, output files, or figures
Traceback (most recent call last):
File "C:\rustbca\examples\test_morse.py", line 183, in <module>
R_N[index], R_E[index] = run_krc_morse_potential(energy, index, num_samples=num_samples, run_sim=False)
File "C:\rustbca\examples\test_morse.py", line 131, in run_krc_morse_potential
reflected_list = np.atleast_2d(np.genfromtxt(f'krc_morse_{index}reflected.output', delimiter=','))
File "C:\Program Files\Python39\lib\site-packages\numpy\lib\npyio.py", line 1977, in genfromtxt
fid = np.lib._datasource.open(fname, 'rt', encoding=encoding)
File "C:\Program Files\Python39\lib\site-packages\numpy\lib\_datasource.py", line 193, in open
return ds.open(path, mode, encoding=encoding, newline=newline)
File "C:\Program Files\Python39\lib\site-packages\numpy\lib\_datasource.py", line 533, in open
raise FileNotFoundError(f"{path} not found.")
FileNotFoundError: krc_morse_0reflected.output not found.
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bugSomething isn't workingSomething isn't working