Shyue Ping Ong

icon indicating a website link www.materialsvirtuallab.org

icon company Materials Virtual Lab icon location La Jolla, CA icon location Professor working at the intersection of Materials Science, Data Science and Artificial Intelligence

Results 17 issues of Shyue Ping Ong

API docs are not up-to-date

2 comment

Besides the issues I highlighted earlier, there are other issues with the docs being not updated or functionality is broken. For instance, the API docs suggest that using nelements is...

Option to kill/cancel jobs

Need a way to kill/cancel jobs.

enhancement

Console output

I would like to be able to see console output update in a key during Fireworks runs.

enhancement

Default VASPInputSet

For MP runs, the MaterialsProjectVaspInputSet should be set as the default input set for custodian. Right now, it is set as the MITVaspInputSet. This generally does not affect runs if...

bug

Does not seem to work with NAS Docker Homebridge

1 comment

I installed this one on a Docker Homebrdige on a NAS. I believe I have everything setup correctly but rebooting the server would hang and cause all other accessories not...

LAMMPS interface

1 comment

An interface to LAMMPS for MatGL is needed. This can be done in two ways: 1. Using LAMMPS's experimental python plugin infrastructure. See https://github.com/lanl/hippynn/blob/development/hippynn/interfaces/lammps_interface/mliap_interface.py for an example. This would not...

Numpy 2.0 support

This PR updates pymatgen to support np 2.0. As of now, tests pass on most systems except for some binary incompatibility issues. This PR should be merged only when all...