rosenbrockc / gblearn Goto Github PK
View Code? Open in Web Editor NEWMachine learning for grain boundaries.
License: Other
Machine learning for grain boundaries.
License: Other
After running my test_xzyLER unit test, pytest reports a warning of:
tests/test_xyz.py::test_xyzLER
gblearn/soap.py:9: RuntimeWarning: invalid value encountered in sqrt
return np.sqrt(np.dot(a, a) + np.dot(b, b) - 2*np.dot(a, b))
Is this a big issue?
@rosenbrockc https://github.com/sgbaird-5DOF/interp (disclaimer, this is my work). While I haven't used it personally, the SOAP descriptor has gotten a lot of attention and seems pretty great
def test_cnasel():
"""Tests selection of GB by CNA deviation from perfect crystal.
"""
from gblearn.lammps import Timestep
t = Timestep("tests/lammps/dump.in")
> gbids = t.gbids("cna", "c_cna", padding=10.)
in tests/test_lammps.py:10
.
---------------------------------------------------------------------------
TypeError Traceback (most recent call last)
<ipython-input-12-3e51f81960be> in <module>()
----> 1 im.features(0.0025)
/root/codes/gblearn/gblearn/gb.pyc in features(self, eps)
430
431 if result is None:
--> 432 U = self.U(eps)
433 result = list(U["U"].keys())
434 features[eps] = result
/root/codes/gblearn/gblearn/gb.pyc in U(self, eps)
284 for u, elist in LAEs.items():
285 for PID, VID in elist[1:]:
--> 286 self[gbid].LAEs[VID] = u
287
288 return result
TypeError: 'NoneType' object does not support item assignment
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