| oqmd2cif() | oqmd2cif() |
oqmd2cif - Retrieve structures from the Open Quantum Materials Database and write them out in CIF format.
oqmd2cif --options structure1_id structure*_id
Retrieve structures from the Open Quantum Materials Database and write them out in CIF format.
-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.
Report oqmd2cif bugs using e-mail: cod-bugs@ibt.lt