Open giovannipizzi opened 1 month ago
Alexandria https://alexandria.icams.rub.de/
import json, bz2
data = json.load(bz2.open('alex_go_aaa_000.json.bz2','r'))
#first step of one trajectory
d1['agm003294584'][0]['steps'][0].keys()
dict_keys(['structure', 'energy', 'forces', 'stress'])
#second step of the same trajectory
d1['agm003294584'][0]['steps'][1].keys()
dict_keys(['structure', 'energy', 'forces', 'stress'])
People might want to get data for a certain compositions space or a certain entry from our database, so either query by composition or materials id. There is some additional dft settings data that we would like to provide as meta information for each trajectory
Just tag me if there are any questions
In order to ensure we are not forgetting some very important usecase in the trajectories endpoint specification (#377), and also to be able to then test the implementation when it's ready, it's useful to collect trajectory examples. This is the purpose of this issue. If you have trajectories, it would be great if you could add a comment below with: