megmcca / FitSNAP

Software for generating SNAP machine-learning interatomic potentials
GNU General Public License v2.0
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bzeroflag = 1 still broken with ACE #16

Open megmcca opened 12 months ago

megmcca commented 12 months ago

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