when doing traditional fit (i.e. nothing fancy):
Traceback (most recent call last):
File "/gpfs/megmcca/fam2_monbtati/fit_ef-ego_bundled/ace_e1_f10/test_new_transpose_trick/split-fit_TEST.py", line 162, in
main()
File "/gpfs/megmcca/fam2_monbtati/fit_ef-ego_bundled/ace_e1_f10/test_new_transpose_trick/split-fit_TEST.py", line 36, in main
fs = FitSnap(input_dict, comm=comm, arglist=["--overwrite"])
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/fitsnap.py", line 72, in init
self.config = Config(self.pt, input, arguments_lst=arglist)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/input.py", line 40, in init
self.parse_config()
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/input.py", line 151, in parse_config
self.set_sections(tmp_config)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/input.py", line 160, in set_sections
self.sections[section] = new_section(section, tmp_config, self.pt, self.infile, self.args)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/sections/section_factory.py", line 35, in new_section
instance.init(section, config, pt, infile, args)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/sections/calculator_sections/ace.py", line 53, in init
self._write_couple()
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/sections/calculator_sections/ace.py", line 119, in _write_couple
assert len(self.types) == len(self.erefs), "must provide reference energy for each atom type"
AssertionError: must provide reference energy for each atom type
when doing traditional fit (i.e. nothing fancy): Traceback (most recent call last): File "/gpfs/megmcca/fam2_monbtati/fit_ef-ego_bundled/ace_e1_f10/test_new_transpose_trick/split-fit_TEST.py", line 162, in
main()
File "/gpfs/megmcca/fam2_monbtati/fit_ef-ego_bundled/ace_e1_f10/test_new_transpose_trick/split-fit_TEST.py", line 36, in main
fs = FitSnap(input_dict, comm=comm, arglist=["--overwrite"])
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/fitsnap.py", line 72, in init
self.config = Config(self.pt, input, arguments_lst=arglist)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/input.py", line 40, in init
self.parse_config()
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/input.py", line 151, in parse_config
self.set_sections(tmp_config)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/input.py", line 160, in set_sections
self.sections[section] = new_section(section, tmp_config, self.pt, self.infile, self.args)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/sections/section_factory.py", line 35, in new_section
instance.init(section, config, pt, infile, args)
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/sections/calculator_sections/ace.py", line 53, in init
self._write_couple()
File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/sections/calculator_sections/ace.py", line 119, in _write_couple
assert len(self.types) == len(self.erefs), "must provide reference energy for each atom type"
AssertionError: must provide reference energy for each atom type