ase-db(1) Put stuff into or query database


ase-db ,db-name /[,selection/] [,options/]


Selecton is a comma-separated list of selections where each selection is of the type "ID", "key" or "key=value". Instead of "=", one can also use "<", "<=", ">=", ">" and "!=" (these must be protected from the shell by using quotes). Special keys: id, user, calculator, age, natoms, energy, magmom, and charge. Chemical symbols can also be used to select number of specific atomic species (H, He, Li, ...).


-h, --help
show this help message and exit
-v, --verbose
-q, --quiet
-n, --count
Count number of selected rows.
-l, --long
Long description of selected row
-i db-name, --insert-into=,db-name/
Insert selected rows into another database.
-a [type:]filename, --add-from-file=,[type/:]filename
Add results from file.
-k key1=val1,key2=val2,..., --add-key-value-pairs=,key1=val1/,key2=val2,...
Add key-value pairs to selected rows. Values must be numbers or strings and keys must follow the same rules as keywords.
-L N, --limit=,N/
Show only first N rows (default is 20 rows). Use --limit=,0/ to show all.
Skip first N rows. By default, no rows are skipped
Delete selected rows.
Delete keys for selected rows.
-y, --yes
Say yes.
Explain query plan.
-c col1,col2,..., --columns=,col1/,col2,...
Specify columns to show. Precede the column specification with a "+" in order to add columns to the default set of columns. Precede by a "-" to remove columns. Use "++" for all.
-s column, --sort=,column/
Sort rows using column. Use -column for a descendin sort. Default is to sort after id.
Cut keywords and key-value columns after CUT characters. Use --cut=,0/ to disable cutting. Default is 35 characters
-p [a,b:]x,y1,y2,..., --plot=,[a/,b:]x,y1,y2,...
Example: "-p x,y": plot y row against x row. Use "-p a:x,y" to make a plot for each value of a.
Write comma-separated-values file.
-w, --open-web-browser
Open results in web-browser.
Don't use lock-files
Gathers statistics about tables and indices to help make better query planning choices.
-j, --json
Write json representation of selected row.
Give rows a new unique id when using --insert-into.

Selection examples: calculator=nwchem, age<1d, natoms=1, user=alice, 2.2<bandgap<4.1, Cu>=10.