https://github.com/vitroid/cif2ice
Prepare ice structure from Zeolite DB and other CIF files.
https://github.com/vitroid/cif2ice
Last synced: 5 months ago
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Prepare ice structure from Zeolite DB and other CIF files.
- Host: GitHub
- URL: https://github.com/vitroid/cif2ice
- Owner: vitroid
- Created: 2017-02-16T17:46:25.000Z (over 9 years ago)
- Default Branch: master
- Last Pushed: 2020-09-03T20:14:40.000Z (almost 6 years ago)
- Last Synced: 2025-11-27T17:41:03.603Z (7 months ago)
- Language: Python
- Size: 35.2 KB
- Stars: 2
- Watchers: 1
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# cif2ice
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
pip install cif2ice
## Usage
usage: cif2ice [-h] [--rep REP REP REP] [--debug] [--quiet] [--force] name
positional arguments:
name CIF file, Zeolite 3-letter code, 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](https://github.com/vitroid/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