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CIF reader plugin for GenIce.

Project description

genice-cif

A GenIce plugin to import CIF file.

(version 0.2.1)

Requirements

% make prepare

will install required packages via pip.

  • cif2ice>=0.2.2
  • GenIce>=0.25

Installation

System-wide installation

Install via pip.

% pip install genice_cif

Private installation

Not supported.

Usage

  • To convert a local cif file to Gromacs format,

    % genice 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 to prepare a low-density ice, try the following command:

    % genice zeolite[ITT] > ITT.gro

Test in place

% make test

Project details


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Files for genice-cif, version 0.2.1
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Filename, size genice_cif-0.2.1-py3-none-any.whl (5.8 kB) File type Wheel Python version py3 Upload date Hashes View hashes
Filename, size genice_cif-0.2.1.tar.gz (3.4 kB) File type Source Python version None Upload date Hashes View hashes

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