GenIce3

Basic usage examples of GenIce3.

• 1_reactive_properties.py
  • Minimal example to explore how GenIce3’s reactive properties behave.
• 2_simple.py
  • Introductory example that generates a simple ice structure and exports it.

---

Sample code

1_reactive_properties

1_reactive_properties.py

from genice3.genice import GenIce3
from logging import getLogger, basicConfig, INFO

logger = getLogger("test_genice3api1")
basicConfig(level=INFO)
genice = GenIce3()
logger.info("Reactive properties:")
logger.info(f"     All: {genice.list_all_reactive_properties().keys()}")
logger.info(f"  Public: {genice.list_public_reactive_properties().keys()}")
logger.info("Settabe reactive properties:")
logger.info(f"     All: {genice.list_settable_reactive_properties().keys()}")
logger.info(f"  Public: {genice.list_public_settable_reactive_properties().keys()}")

2_simple

2_simple.py

2_simple.sh

2_simple.yaml

=== “2_simple.py”

```python
from genice3.genice import GenIce3
from genice3.plugin import Exporter

# corresponding command:
# genice3 A15 --exporter gromacs
genice = GenIce3()
genice.set_unitcell("A15")
Exporter("gromacs").dump(genice)
```

=== “2_simple.sh”

```bash
#!/bin/bash
# Generated from 2_simple.yaml

python3 -m genice3.cli.genice A15 \
  --exporter gromacs
```

=== “2_simple.yaml”

```yaml
# Run with GenIce3: genice3 --config 2_simple.yaml
# Generated from 2_simple.sh

unitcell: A15
exporter: gromacs
```

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