table of contents
| oqmd2cif() | oqmd2cif() |
NAME¶
oqmd2cif - Retrieve structures from the Open Quantum Materials Database and write them out in CIF format.SYNOPSIS¶
oqmd2cif --options structure1_id structure*_idDESCRIPTION¶
Retrieve structures from the Open Quantum Materials Database and write them out in CIF format.OPTIONS¶
-L, --limit 10, --limit 1000,10 Add the limit clause to the structure query statement (default: all structures are output from the database).-L-, --no-limit Remove any previously set query limits.
-F, --float-format "%15.12f" Specify format to print out floating point numbers.
-A, --atom-format "%15.12f" Specify format to print out floating point numbers for unit cell parameters.
-C, --cell-format "%15.12f" Specify format to print out floating point numbers for atomic coordinates.
--platform 'SQLite' Use the SQL database platform 'SQLite' to query structures (default 'mysql').
-d, --database cod Use database "cod" to query for structures.
-h, --host www.crystallography.net
-s, --server www.crystallography.net Query COD database on the host 'www.crystallography.net'.
-l, --localhost Use database server on the localhost to query the COD database.
-p, --port 3306 Use use the specified port (default 3306) to query structures.
-t, --table data Use SQL table "data" to query for structures.
-u, --user reader Use user name "reader" to access COD database; this reader should be granted SELECT privilege, i.e. should be able to read the COD database, without supplying a password.
--debug, --no-debug Switch on or off debug printouts.
--password Use the specified password (default empty) to connect.
--help, --usage Output a short usage message (this message) and exit.
--version Output version information and exit.