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 COD database; this
reader should be granted 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