Getting started
Quick start
To generate a hydrogen-disordered ice structure, use the unit cell name (e.g. 1h for Ice Ih, 4 for Ice IV) as the first argument:
Full documentation is available at the manual.
New in GenIce3
- Command line
- Option syntax is now unified.
- Options can also be read from config files.
- API
- The API has been significantly improved.
- Python users can embed protonic (H₃O⁺, OH⁻) and Bjerrum topological defects directly into ice lattices.
- Algorithm
- A reactive programming style is used; the
DependencyEngine was developed for this purpose.
- Once you specify the required data, the data generation pipeline is prepared and run automatically.
Demo
GenIce3 works well in interactive environments.
Try it on Google Colaboratory.
Requirements
- networkx >=2.0.dev20160901144005
- numpy >=2.0
- pairlist >=0.6.4
- cycless >=0.7
- graphstat >=0.3.3
- yaplotlib >=0.1.2
- openpyscad >=0.5.0
- pyyaml >=6.0
- jinja2 >=3.1.4
- cif2ice (>=0.4.1,<0.5.0)
- genice-core (>=1.5.4,<2.0.0)
Installation
GenIce3 is on PyPI. Install with pip:
Uninstallation