using pymatgen-db

#1

hi there,

I performed about hundred calculations using VASP, where I calculated the elastic constants tensor as well as phonon dispersion. What I want to do now is use pymatgen-db to backup these calculations in a mongodb style, as a small database. In particulars I want to backup the elastic tensors and the phonon data. The pymatgen-db, as it is written, does not backup theproperties I am interested in.

If the question has been answered elsewhere please provide the link, otherwise your insight is highly appreciated.

Regards,

Brahim

#2

Unfortunately we don’t use nor update pymatgen-db anymore.

#3

To clarify; we (including @shyamd, myself) don’t use pymatgen-db anymore, but some people do, including some of the original maintainers. We don’t encourage it for first-time users.

We still use MongoDB extensively to query and back up our calculations however, we just use the “VaspDrone” in atomate to do so: https://github.com/hackingmaterials/atomate/blob/master/atomate/vasp/drones.py

The VaspDrone can take a directory from a VASP calculation and convert it into a Mongo-style document for you.

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