Due to recent changes in faps, the program will raise an exception when a custom-made guest is used which is not recognized by the 'peng-robinson' equation of state (which is now default in version 1.5).
This exception can be sidetracked by setting
#!bash
equation_of_state = ideal
in the .fap file, but this mechanic should be done internally by faps (with perhaps a warning) if the peng-robinson eos is set on by default.
a snippet of the output to the terminal is:
#!bash
>> Running GCMC: T=87.0 P=0.00
** Directory naming for pressures < 0.1 bar has changed
>> Using Peng-Robinson EOS gas fugacities
Traceback (most recent call last):
File "/share/apps/faps/1.5/bin/faps", line 6081, in <module>
main()
File "/share/apps/faps/1.5/bin/faps", line 6059, in main
my_simulation.job_dispatcher()
File "/share/apps/faps/1.5/bin/faps", line 223, in job_dispatcher
self.step_gcmc()
File "/share/apps/faps/1.5/bin/faps", line 653, in step_gcmc
jobids = self.run_fastmc()
File "/share/apps/faps/1.5/bin/faps", line 1436, in run_fastmc
fugacities, bi_inter = p_r(ideal, temp)
File "/share/apps/faps/1.5/src/eos/p_r.py", line 42, in p_r
raise KeyError("Species %s unknown." % species_i)
KeyError: 'Species Argon unknown.'
Attached is the custom guests.lib file used, the .fap file which causes the raised exception, and a cif file to run.
tdaff
commented
9 years ago
Original report by Peter Boyd (Bitbucket: pboyd, GitHub: pboyd).
Due to recent changes in faps, the program will raise an exception when a custom-made guest is used which is not recognized by the 'peng-robinson' equation of state (which is now default in version 1.5).
This exception can be sidetracked by setting
in the .fap file, but this mechanic should be done internally by faps (with perhaps a warning) if the peng-robinson eos is set on by default. a snippet of the output to the terminal is:
Attached is the custom guests.lib file used, the .fap file which causes the raised exception, and a cif file to run.