NAME¶

oqmd2cif - retrieve structures from the Open Quantum Materials Database and write them out in CIF format.

SYNOPSIS¶

oqmd2cif --options structure1_id structure*_id

DESCRIPTION¶

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 to query structures
(default: 3306).

-t, --table data
Use SQL table "data" to query for structures.

-u, --user reader
Use user name "reader" to access the COD database.
This user should have at least the SELECT privilege,
i.e. should be able to read the COD database, without
supplying a password.

--password
Use the specified password to connect (default: '').

--debug, --no-debug
Switch on or off debug printouts.

--help, --usage
Output a short usage message (this message) and exit.

--version
Output version information and exit.

REPORTING BUGS¶

Report oqmd2cif bugs using e-mail: cod-bugs@ibt.lt