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
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
cif2ice-0.1.8.tar.gz
(13.5 kB
view hashes)
Built Distribution
Close
Hashes for cif2ice-0.1.8-py2.py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 7a6c59936f5eb23ca5fcc9519276390423b92cbee9913f8a9dd4a3bb2aa526fa |
|
MD5 | 2d1e7aa9206ee1325be1f35bcc48ea6b |
|
BLAKE2b-256 | f0df99a6f6de6c284f921437a4610ef6c6f31cb3c25abbc9bec2c3abab464366 |