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uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen
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Fix POSCAR for images not writing #440

Closed cmgtam closed 7 years ago

cmgtam commented 8 years ago

I think the problem is that the moving atom has no velocity, or a missing velocity, so when pymatgen tries to write the POSCAR, it sees all the velocities are zeros and writes them, then it gets to the moving atom, sees it has no velocity, expects a velocity, and fails.

cmgtam commented 8 years ago

Fixed in next pymatgen version, along with the selective dynamics issue?

cmgtam commented 8 years ago

Oh - I still need to fix this for MAST; add line in vaspnebchecker (line 77) to set velocities to None.

cmgtam commented 7 years ago

Fixed in version 1.3.3.