ase-db1

Put stuff into or query database

Usage

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

Overview

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.