NAME
ase-db - Put stuff into or query database
SYNOPSIS
ase-db db-name [selection] [options]
DESCRIPTION
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, ...).
OPTIONS
- -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.
- --offset=N
-
Skip first N rows. By default, no rows are skipped
- --delete
-
Delete selected rows.
- --delete-keys=key1,key2,...
-
Delete keys for selected rows.
- -y, --yes
-
Say yes.
- --explain
-
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=CUT
-
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.
- -P name, --plot-data=name
-
Show plot from data['name'] from the selected row.
- --csv
-
Write comma-separated-values file.
- -w, --open-web-browser
-
Open results in web-browser.
- --no-lock-file
-
Don't use lock-files
- --analyse
-
Gathers statistics about tables and indices to help make better query planning choices.
- -j, --json
-
Write json representation of selected row.
- --unique
-
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.