diff --git a/README.md b/README.md index e1153f1..43762da 100644 --- a/README.md +++ b/README.md @@ -1,19 +1,21 @@ # 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? @@ -23,13 +25,11 @@ functionalities that support your needs. ## 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