IndexError facing if use GAFF #15
Description
(pyocse) MEGRJ64WYJ4ALT:pyocse mmukta$ python test_psopl.py
Initial guess of offset -136.21275901988545
optimized offset -136.21275901988545
Number of reference structures 16
Opt. Energy (16)
Unit: [eV/mole]
RMSE: 0.5272
R2: 0.5606
Opt. Forces (1008)
Unit: [eV/A]
RMSE: 0.5007
R2: 0.5846
Opt. Stress (78)
Unit: [GPa]
RMSE: 0.0147
R2: 0.7192
Min_values: -139.8507 -139.6501
R2 objective -1.8644809098634971
computation from params 0.3969101905822754
multiprocessing.pool.RemoteTraceback:
"""
Traceback (most recent call last):
File "/Users/mmukta/miniconda3/envs/pyocse/lib/python3.9/multiprocessing/pool.py", line 125, in worker
result = (True, func(*args, **kwds))
File "/Users/mmukta/miniconda3/envs/pyocse/lib/python3.9/multiprocessing/pool.py", line 48, in mapstar
return list(map(*args))
File "/Users/mmukta/pyocse/test_psopl.py", line 23, in worker
score = obj_function(para_values, template, ref_data, e_offset, obj="R2")
File "/Users/mmukta/pyocse/pyocse/parameters.py", line 24, in timed
result = method(*args, **kw)
File "/Users/mmukta/pyocse/test_psopl.py", line 189, in obj_function
strs += f'{key} {para_value[id1]} {para_value[id2]*fact}\n'
IndexError: index 76 is out of bounds for axis 0 with size 76
"""
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/Users/mmukta/pyocse/test_psopl.py", line 360, in
optimizer = PSO(
File "/Users/mmukta/pyocse/pyocse/pso.py", line 56, in init
scores = self.safe_evaluate_par()
File "/Users/mmukta/pyocse/pyocse/pso.py", line 84, in safe_evaluate_par
scores = self.obj_function(p_actuals, *self.obj_args)
File "/Users/mmukta/pyocse/test_psopl.py", line 102, in obj_function_par
results = pool.map(worker, para_values_list)
File "/Users/mmukta/miniconda3/envs/pyocse/lib/python3.9/multiprocessing/pool.py", line 364, in map
return self._map_async(func, iterable, mapstar, chunksize).get()
File "/Users/mmukta/miniconda3/envs/pyocse/lib/python3.9/multiprocessing/pool.py", line 771, in get
raise self._value
IndexError: index 76 is out of bounds for axis 0 with size 76