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megmcca / FitSNAP

Software for generating SNAP machine-learning interatomic potentials
GNU General Public License v2.0
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transpose_trick using SNAP, error on fs.solver.errors call #14

Open megmcca opened 12 months ago

megmcca commented 12 months ago

Traceback (most recent call last): File "/gpfs/megmcca/fam2_monbtati/fit_ef-ego_bundled/ace_e1_f10/test_new_transpose_trick/transpose_trick_new_test_err.py", line 281, in fs.output.output(coeffs, fs.solver.errors) File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/outputs/snap.py", line 23, in output self.write(coeffs, errors) File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/outputs/snap.py", line 65, in write decorated_write() File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/parallel_tools.py", line 325, in check_if_rank_zero return method(*args, **kw) File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/outputs/snap.py", line 63, in decorated_write self.write_lammps(coeffs) File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/outputs/snap.py", line 38, in write_lammps file.write(_to_coeff_string(self.config, coeffs)) File "/ascldap/users/megmcca/fitsnap/my_fork/fitsnap3lib/io/outputs/snap.py", line 168, in _to_coeff_string coeffs = np.multiply(coeffs, blank2Js) ValueError: operands could not be broadcast together with shapes (4,14) (4,15)