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Description
If I use the ASE interface on Windows I get the below error. It works fine if I comment out the line with prepare_parallel()
in SGDMLCalculator (such that I run in serial?). Would it be possible to check for the OS and run sgdml-via-ase in serial on Windows?
multiprocessing.pool.RemoteTraceback:
"""
Traceback (most recent call last):
File "C:\AMS2019.405.r87185\bin\python3.6\lib\multiprocessing\pool.py", line 119, in worker
result = (True, func(*args, **kwds))
File "C:\Users\matti\.scm\python\AMS2019.4.venv\lib\site-packages\sgdml\predict.py", line 121, in _predict_wkr
glob = globs[glob_id]
NameError: name 'globs' is not defined
"""
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "C:/AMS2019.405.r87185/scripting/standalone/external_engines/ase_calculators.py", line 50, in <module>
ase_calculator = engine_interface.get_ase_calculator(model_name=args.model_name, params_path=args.params_path)
File "C:\AMS2019.405.r87185\scripting\scm\external_engines\core.py", line 223, in get_ase_calculator
calc = SGDMLCalculator(params_path, E_to_eV=E_to_eV, F_to_eV_Ang=F_to_eV_Ang)
File "C:\Users\matti\.scm\python\AMS2019.4.venv\lib\site-packages\sgdml\intf\ase_calc.py", line 70, in __init__
self.gdml_predict.prepare_parallel()
File "C:\Users\matti\.scm\python\AMS2019.4.venv\lib\site-packages\sgdml\predict.py", line 756, in prepare_parallel
gps = n_bulk * n_reps / timeit.timeit(_dummy_predict, number=n_reps)
File "C:\AMS2019.405.r87185\bin\python3.6\lib\timeit.py", line 233, in timeit
return Timer(stmt, setup, timer, globals).timeit(number)
File "C:\AMS2019.405.r87185\bin\python3.6\lib\timeit.py", line 178, in timeit
timing = self.inner(it, self.timer)
File "<timeit-src>", line 6, in inner
File "C:\Users\matti\.scm\python\AMS2019.4.venv\lib\site-packages\sgdml\predict.py", line 699, in _dummy_predict
self.predict(r_dummy)
File "C:\Users\matti\.scm\python\AMS2019.4.venv\lib\site-packages\sgdml\predict.py", line 1088, in predict
_predict_wo_wkr_starts_stops, self.wkr_starts_stops
File "C:\AMS2019.405.r87185\bin\python3.6\lib\multiprocessing\pool.py", line 735, in next
raise value
NameError: name 'globs' is not defined
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