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caprilesport committed Jan 15, 2024
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# gedent

Gedent is an input generator for computational chemistry workflows.
`gedent` is an input generator for computational chemistry workflows.
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 capabilites for this kind of software.
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 aims to provide a paradigm of configurations and templates for software
such as [XTB](), [orca](),
[ADF](), [Gaussian](), [NWChem]() and similar chemistry software
suites. Although it aims to support such software and was though with this
`gedent` aims to provide a paradigm of configurations and templates for software
such as [XTB](https://xtb-docs.readthedocs.io/en/latest/), [orca](https://www.faccts.de/orca/),
[ADF](https://www.scm.com/), [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
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
functionalities that support your needs.
features that support your needs, or clone the repo `=)`.

## Is it any good?

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## 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 it uses the
default config location (~/.config/gedent).
The config file accepts any keys, and is user defined. A default config
file is provided by gedent with sane defaults for XTB and orca (for now).
`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
default config location (`~/.config/gedent` in linux).

Pairing the user defined config file with the power of [TERA templates]()
Pairing the user defined config file with the power of [TERA templates](https://keats.github.io/tera/)
gives rise to a rich system of input generation.

## Templates
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