Metadata-Version: 2.1
Name: gaussian-suite
Version: 1.9.0
Summary: A package for working with Gaussian input and output files
Home-page: https://gitlab.com/chilton-group/gaussian_suite
Author: Chilton Group
Author-email: nicholas.chilton@manchester.ac.uk
Project-URL: Bug Tracker, https://gitlab.com/chilton-group/gaussian_suite/-/issues
Project-URL: Documentation, https://chilton-group.gitlab.io/gaussian_suite
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE

# gaussian_suite

`gaussian_suite` is a python package for working with Gaussian input and output files

# Installation via `pip`

Install `gaussian_suite` using `pip` (if using a shared machine, add the `--user` argument after `install`)

```
pip install gaussian_suite
```

# Updating

Update the code using `pip` (if using a shared machine, add the `--user` argument after `install`)

```
pip install gaussian_suite --upgrade
```

# Installation with `pip` editable install

**Only do this if you are developing (i.e. changing) the code.**

Clone a copy of this repository, preferably while within a directory called git

```
mkdir -p git; cd git
git clone https://gitlab.com/chilton-group/gaussian_suite
```

Navigate to the package directory

```
cd gaussian_suite/packages
```

and install the package in editable mode (if using a shared machine, add the `--user` argument after `install`)

```
pip install -e .
```

When you're done developing (i.e. your changes have been merged to the master), 
or if you just want to use the current release version of the package, uninstall using `pip`

```
pip uninstall gaussian_suite
```

and follow the Installation via `pip` instructions above.

# Building a `.whl` file (Advanced)

**Only do this if you are told to.**

To build a copy of the `gaussian_suite` `.whl` file, move to the `package` directory.

Now run

```
./build_binaries.sh
```

Then install the `.whl` file with `pip` (if using a shared machine, add the `--user` argument after `install`)

```
pip install dist/*.whl
```


# Documentation

The [documentation](https://chilton-group.gitlab.io/gaussian_suite/) for this package is hosted by gitlab, and is automatically generated whenever new code is committed to the `main` branch. The automatic generation of this documentation relies on a common layout for comments and docstrings within the code, see [contributing](https://gitlab.com/chilton-group/group-wiki/-/wikis/Contributing:-General) for more information.

# Development

Before making changes to this repository, please follow the steps outlined in the [Chilton group wiki](https://gitlab.com/chilton-group/group-wiki/-/wikis/Contributing:-General).

# Bugs

If you believe you have a bug, *please check that you are using the most up to date version of the code*. 

If that does not fix the problem, please create an issue on GitLab detailing the following:
 - The commands you entered
 - The error message

Remember to simplify the problem as much as possible in order to provide a minimum working example, e.g. an example for a small molecule rather than one with 100000 atoms.

Then, look at the code, try and figure out what you think is wrong if possible, and include this in your issue.
