ice-Ih-adv example:
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Treatment of proton disorder in the 1x2x1 supercell of ice-Ih
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A detailed description of this example is provided in the Supporting Information
 of the supercell article. It involves a manipulation of the input CIF file as well as advanced functionalities of the supercell program, which is used in successive steps to reduce the number of combinations to practical numbers.

Requirements:
Supercell should be installed. GULP should be in the path or variable PRG_GULP should be set before running script df_cfg.bash.

export PRG_GULP=<full path to gulp program>

Result:
The directory ice-Ih-cfgs-final/ contains all ice-Ih 1x2x1 supercell configurations that fulfill both structure-restriction conditions: all oxygen atoms 2 coordinated (CNO) and no close contacts between H atoms.

A detailed description of this example is provided in the Supporting Information of the supercell article.


