storage and discovery of atomistic data
creating tables and views
$ psql -d $DB -f sql/create.sql
$ psql -d $DB -f sql/views.sql
importing data
$ abcd-import [-db $DB] GAP1.xyz GAP2.xyz
querying data
$ abcd [-db $DB] <query> -export stuff.xyz
$ abcd [-db $DB] <query> -hist var
$ abcd [-db $DB] <query> -summary var,var,var
$ abcd [-db $DB] <query> -count
using the environment variable ABCD_DB if -db not specified.
query format
query := var <op> value
op := -eq | -gt | -lt
Import Tungsten data from libatoms.org
$ abcd-import data/Tungsten/GAP_?.xyz
Find what keys are available in the dataset
$ abcd --keys
frame keys
----------
34669 config_type
34669 total_energy
12000 virial
549 virial_not
atom keys
----------
which shows that there are 4 keys present. config_type and total_energy are present for all frames whereas virial and virial_not are present only for a subset of frames.
Summarise the distribution of a variable
$ abcd --summarise total_energy
total_energy : min -144.300776, avg -1509.120000, max -10.822000
-1509.120000 -1414.490000 480
-589.467000 -510.259000 2966 ■■■
-510.217000 -507.357000 134
-134.340000 -10.826900 31083 ■■■■■■■■■■■■■■■■■■■■■■■■■■■■■■
-10.822000 -10.822000 6
which shows some basic statistics and something which might charitably called a histogram.
Content type
Image
Digest
Size
28.1 MB
Last updated
about 8 years ago
docker pull js947/abcd:db