# packmol_util

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`packmol_util` is a Python library for preparing initial amorphous structures using Packmol.

Starting from composition, total atom count, density, and minimum separation constraints, it handles Packmol input generation, execution, and conversion of generated structures to POSCAR format.

```{toctree}
:maxdepth: 2
:caption: Contents

philosophy
tutorial
reference
api/modules
```


## Installing bundled scripts and examples

After `pip install packmol-util`, run the following commands in the working directory where you want the files:

```sh
packmol_util install scripts
packmol_util install example
```

The first command copies the contents of the repository's `scripts/` directory, while the second copies `example/`. Subdirectory structures are preserved. For example, `example/Li3PO4/non_builder/make_Li3PO4.py` becomes `./Li3PO4/non_builder/make_Li3PO4.py`.

Existing files are **not overwritten** by default. To overwrite files with the same name, use `--force`:

```sh
packmol_util install scripts --force
packmol_util install example --force
```

Files are copied into the current working directory. Unrelated files are not deleted. This feature does not install the external Packmol executable.