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- INFO:root:espei version 0.7.6
- INFO:root:If you use ESPEI for work presented in a publication, we ask that you cite the following paper:
- 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.
- TRACE:root:Loading and checking datasets.
- TRACE:root:Finished checking datasets
- INFO:root:Running with dask scheduler: LocalCluster('tcp://127.0.0.1:44427', workers=3, threads=3) [3 cores]
- INFO:root:Install bokeh to use the dask bokeh server.
- INFO:root:Fitting 10 degrees of freedom.
- TRACE:root:Building phase models (this may take some time)
- TRACE:root:Finished building phase models (0.16s)
- TRACE:root:Getting non-equilibrium thermochemical data (this may take some time)
- /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
- 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.
- "`additional_statevars` argument.".format(state_variables))
- Traceback (most recent call last):
- File "/home/semikk/anaconda3/bin/espei", line 10, in <module>
- sys.exit(main())
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/espei_script.py", line 311, in main
- run_espei(input_settings)
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/espei_script.py", line 260, in run_espei
- approximate_equilibrium=approximate_equilibrium,
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/optimizers/opt_base.py", line 36, in fit
- node = self._fit(symbols, datasets, *args, **kwargs)
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/optimizers/opt_mcmc.py", line 211, in _fit
- ctx = setup_context(self.dbf, ds, symbols, data_weights=mcmc_data_weights,
- make_callables=cbs)
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/error_functions/context.py", line 73, in setup_context
- thermochemical_data = get_thermochemical_data(dbf, comps, phases, datasets, weight_dict=data_weights, symbols_to_fit=symbols_to_fit)
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/espei/error_functions/non_equilibrium_thermochemical_error.py", line 215, in get_thermochemical_data
- build_gradients=False, build_hessians=False)
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/callables.py", line 204, in build_phase_records
- build_hessians=build_hessians)
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/callables.py", line 128, in build_callables
- for el in pure_elements])
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/callables.py", line 128, in <listcomp>
- for el in pure_elements])
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/core/cache
- .py", line 141, in wrapper
- result = user_function(*args, **kwds)
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/pycalphad/codegen/sympydiff_utils.py", line 114, in build_functions
- func = lambdify(inp, [graph], **_get_lambidfy_options(func_options))
- File "/home/semikk/anaconda3/lib/python3.7/site-packages/symengine/__init__.py", line 35, in lambdify
- return Lambdify(args, *exprs, **kwargs)
- File "symengine_wrapper.pyx", line 4857, in symengine.lib.symengine_wrapper.Lambdify
- File "symengine_wrapper.pyx", line 4515, in symengine.lib.symengine_wrapper._Lambdify.__init__
- File "symengine_wrapper.pyx", line 4759, in symengine.lib.symengine_wrapper.LLVMDouble._init
- RuntimeError: Not implemented.
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