Prepare ice modules for GenIce from CIF file
Project description
A small utility to prepare a new ice structure from a CIF file.
The source can be
A .cif file.
An URL to a .cif file.
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):
To obtain a Zeolite RHO structure from the Zeolite DB
cif2ice MTN
To generate a python module from the foo.cif file:
cif2ice ./MTN.cif
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
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