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Apr 3rd, 2020
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  1. INFO:root:espei version 0.7.6
  2. INFO:root:If you use ESPEI for work presented in a publication, we ask that you cite the following paper:
  3. B. Bocklund, R. Otis, A. Egorov, A. Obaied, I. Roslyakova, Z.-K. Liu, ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu-Mg, MRS Commun. (2019) 1-10. doi:10.1557/mrc.2019.59.
  4. TRACE:root:Loading and checking datasets.
  5. TRACE:root:Finished checking datasets
  6. INFO:root:Running with dask scheduler: LocalCluster('tcp://127.0.0.1:44427', workers=3, threads=3) [3 cores]
  7. INFO:root:Install bokeh to use the dask bokeh server.
  8. INFO:root:Fitting 10 degrees of freedom.
  9. TRACE:root:Building phase models (this may take some time)
  10. TRACE:root:Finished building phase models (0.16s)
  11. TRACE:root:Getting non-equilibrium thermochemical data (this may take some time)
  12. /home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/callables.py:97: UserWarning: State variables in `build_callables` are not {N, P, T}, but {T, P}. This can lead to incorrectly calculated values if the state variables
  13. used to call the generated functions do not match the state variables used to create them. State variables can be added with the `additional_statevars` argument.
  14. "`additional_statevars` argument.".format(state_variables))
  15. Traceback (most recent call last):
  16. File "/home/semikk/anaconda3/bin/espei", line 10, in <module>
  17. sys.exit(main())
  18. File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/espei_script.py", line 311, in main
  19. run_espei(input_settings)
  20. File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/espei_script.py", line 260, in run_espei
  21. approximate_equilibrium=approximate_equilibrium,
  22. File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/optimizers/opt_base.py", line 36, in fit
  23. node = self._fit(symbols, datasets, *args, **kwargs)
  24. File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/optimizers/opt_mcmc.py", line 211, in _fit
  25. ctx = setup_context(self.dbf, ds, symbols, data_weights=mcmc_data_weights,
  26. make_callables=cbs)
  27. File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/error_functions/context.py", line 73, in setup_context
  28. thermochemical_data = get_thermochemical_data(dbf, comps, phases, datasets, weight_dict=data_weights, symbols_to_fit=symbols_to_fit)
  29. File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/error_functions/non_equilibrium_thermochemical_error.py", line 215, in get_thermochemical_data
  30. build_gradients=False, build_hessians=False)
  31. File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/callables.py", line 204, in build_phase_records
  32. build_hessians=build_hessians)
  33. File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/callables.py", line 128, in build_callables
  34. for el in pure_elements])
  35. File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/callables.py", line 128, in <listcomp>
  36. for el in pure_elements])
  37. File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/core/cache
  38. .py", line 141, in wrapper
  39. result = user_function(*args, **kwds)
  40. File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/sympydiff_utils.py", line 114, in build_functions
  41. func = lambdify(inp, [graph], **_get_lambidfy_options(func_options))
  42. File "/home/semikk/anaconda3/lib/python3.7/site-packages/symengine/__init__.py", line 35, in lambdify
  43. return Lambdify(args, *exprs, **kwargs)
  44. File "symengine_wrapper.pyx", line 4857, in symengine.lib.symengine_wrapper.Lambdify
  45. File "symengine_wrapper.pyx", line 4515, in symengine.lib.symengine_wrapper._Lambdify.__init__
  46. File "symengine_wrapper.pyx", line 4759, in symengine.lib.symengine_wrapper.LLVMDouble._init
  47. RuntimeError: Not implemented.
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