cif2ice 0.1.7

Prepare ice modules for GenIce from CIF file

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

The source can be

1. A .cif file.

2. An URL to a .cif file.

3. The three-letter code of Zeolites.

Installation

Use pip of Python2. (Cif2ice uses pycifrw that is provided only for Python2)

pip install cif2ice

Usage

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

positional arguments:
  name                  CIF file, Zeolite name, or URL

optional arguments:
  -h, --help            show this help message and exit
  --rep REP REP 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

In any case, the generated python module will be stored in the private folder for GenIce (.genice/lattices or Library/Application Support/GenIce):

1. To obtain a Zeolite RHO structure from the Zeolite DB

   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

The structure is accessible from GenIce:

genice MTN > MTN.gro