cif2ice 0.4.1

Prepare ice modules for GenIce from CIF file

cif2ice

Version 0.4.1

A small utility to prepare a new ice structure for GenIce2 from a CIF file.

(Note: this is not necessary for GenIce3 since the CIF loader is implemented.)

The source can be

1. A .cif file.
2. An URL to a .cif file.
3. The three-letter code of Zeolites.

Installation

pip install cif2ice

Usage

usage: cif2ice.x [-h] [--rep REP REP REP] [--debug] [--quiet] [--force] name

positional arguments:
  name                  CIF file, Zeolite 3-letter code, or URL

options:
  -h, --help            show this help message and exit
  --rep, -r REP REP REP
                        Repeat the unit cell in x,y, and z directions. [1,1,1]
  --debug, -D           Output debugging info.
  --quiet, -q           Do not output progress messages.
  --force, -f           Force overwrite.

Example

1. (To obtain a Zeolite RHO structure from the Zeolite DB) It is no longer supported because the URLs at Zeolite DB has been changed. Please download the CIF file by hand and follow the next instruction. Sorry for inconvenience.

   cif2ice MTN
   

2. To generate a python module from the foo.cif file:

   cif2ice ./MTN.cif
   

3. To make the python module from a remote .cif file:

   cif2ice http://somewhere/MTN.cif
   

To use the module with GenIce, make a folder named lattices/ in the current working directory and put MTN.py there.

genice2 MTN > MTN.gro