CIF reader plugin for GenIce.
Project description
genice2_cif
A loader plugin for GenIce2 to read CIF file or to obtain structures in Zeolite DB.
version 0.4.0
Requirements
- cif2ice>=0.2.2
- GenIce2
- validators
Installation from PyPI
% pip install genice2_cif
Manual Installation
System-wide installation
% make install
Private installation
Copy the files in genice2_cif/formats/ into your local formats/ folder.
Usage
* To convert a local cif file to Gromacs format,
% genice2 cif[RHO.cif] > RHO.gro
* Some zeolites share the network topology with low-density ices. If you want to retrieve a zeolite ITT structure from [IZA structure database](http://www.iza-structure.org/databases) to prepare a low-density ice, try the following command:
% genice2 zeolite[ITT] > ITT.gro
Test in place
% make test
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
genice2_cif-0.4.0.tar.gz
(3.4 kB
view hashes)
Built Distribution
Close
Hashes for genice2_cif-0.4.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 7a00e2fd12550a29e88c7950eea73681bfe1ca700fc902504fc48881cef218e2 |
|
MD5 | 8fa2417ddb50fd5ef6503245cee7af05 |
|
BLAKE2b-256 | ca77a037b5b6cff500e9598b8b3127ddd4336d7fac5b586d550e3fbec6836d02 |