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caprilesport committed Jan 17, 2024
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It strives to be simple and as general as possible, while contained in the
boundaries of the quantum chemistry research.

As the needs for molecular dynamics software is much more diverse, `gedent` does
not aim to provide specific capabilites for this kind of software for now. (In the future, maybe?)
`gedent` stands for *gerador de entradas*, which is the portugues translation for
input generator. 🇧🇷

`gedent` aims to provide a paradigm of configurations and templates for software
such as [XTB](https://xtb-docs.readthedocs.io/en/latest/),
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[Gaussian](https://gaussian.com/),
[NWChem](https://www.nwchem-sw.org/)
and similar chemistry software suites.

Although it aims to support such software and was thought with this
Although it aims to support such software and was thought with this
use case in mind, it is a template CLI combined with a user defined configuration,
so if you find another use for it, feel free to open a pull request with
features that support your needs, or clone the repo `=)`.
features that support your needs.

## Is it any good?

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### Requirements

Before installing `gedent`, through `cargo`
Before installing `gedent`
you need to make sure you have
[Rust](https://www.rust-lang.org/tools/install) (version 1.65.0 or later)
and [Cargo](https://doc.rust-lang.org/cargo/),
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After building,
the binary will be located at `target/release/gedent`.

Do note that the config directory is not create this way, so if you're on linux,
please create the ~/.config/gedent directory and copy the appropriate files
and directories there:

```bash
mkdir ~/.config/gedent
cp $PWD/templates ~/.config/gedent/
cp $PWD/presets ~/.config/gedent/
cp $PWD/gedent.toml ~/.config/gedent/
```

## Configuration

`gedent` offers support for a per-project configuration file, it searches previous
directories (until the user home folder) and if no config is found
(a gedent.toml file) it uses the
directories and if no config file - a
a gedent.toml file - is found, it uses the
default config location (`~/.config/gedent` in linux).

Pairing the user defined config file with the power of [TERA templates](https://keats.github.io/tera/)
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- [NWChem](https://www.nwchem-sw.org/)

Although these are shipped by default, you are encouraged to create your own base presets.
(or even remove the ones shipped by default, if you dont use them)

The only gedent-specific features in the templates are:
- the metadata header
On top of any template file you use the special delimiter `--@` encloses the template metada,
it can be in any place of the input, although it is encoraged to keep it at the top.
The only gedent-specific features in the templates is the metadata header.
On any template file if you use the special delimiter `--@` enclosing the template metada,
which can be placed anywhere in the input.
Right now, the only supported metadata is the `extension`
directive, where it sets the default extension for the file, but there are plans to support templates
with more than 1 xyz file per template.
with more than 1 xyz file per template, for exemple.

An example of the template metada looks as follows:
An example of the template metada looks like this:

```toml
--@
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