semvec/pypi-packages huggingface dataset:
molcas-suite 1.38.0
A package for dealing with OpenMOLCAS input and output files
Requires Python: >=3.9

# molcas_suite

`molcas_suite` is a python package for working with OpenMOLCAS input and output files.

# Installation via `pip`

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

```
pip install molcas_suite
```

# Updating

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

```
pip install molcas_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/molcas_suite
```

Navigate to the package directory

```
cd molcas_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 molcas_suite
```

and follow the Installation via `pip` instructions above.

# Usage

The `molcas_suite` command line interface can be invoked with 

```
molcas_suite -h
```

which prints a list of available subprograms.

Alternatively, the individual submodules can be imported into a python program or script as per usual.

# Building a `.whl` file (Advanced)

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

To build a copy of the `molcas_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/molcas_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.
spin-phonon-suite 1.15.0
A package for performing spin-phonon coupling calculations with openMOLCAS, VASP, and Gaussian
Requires Python: >=3.9

# spin_phonon_suite

`spin_phonon_suite` is a package for performing spin-phonon coupling
calculations with openMOLCAS and Gaussian

# Installation via `pip`

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

```
pip install spin_phonon_suite
```

# Updating

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

```
pip install spin_phonon_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/spin_phonon_suite
```

Navigate to the package directory

```
cd spin_phonon_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 spin_phonon_suite
```

and follow the Installation via `pip` instructions above.

# Usage

The `spin_phonon_suite` command line interface can be invoked with 

```
spin_phonon_suite -h
```

which prints a list of available subprograms.

Alternatively, the individual submodules can be imported into a python program or script as per usual.

# Building a `.whl` file (Advanced)

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

To build a copy of the `spin_phonon_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/spin_phonon_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.
trakt-scrobbler 1.9.0b1
Scrobbler for trakt.tv that supports VLC, Plex, MPC-HC, and MPV
Requires Python: <3.15,>=3.9
Keywords: scrobbler, trakt

# Trakt Scrobbler

A trakt.tv scrobbler for your computer.

## What is Trakt?

Automatically scrobble TV show episodes and movies you are watching to [Trakt.tv](https://trakt.tv)! It is a website that keeps a history of everything you've watched!

## What is trakt-scrobbler?

`trakt-scrobbler` is an application that runs in the background and monitors your media players for any new activity. When it detects some file being played, it determines the media info (such as name of the movie/show, episode number, etc.) and sends this to [trakt.tv](https://trakt.tv) servers, so that it can be marked as "Currently Watching" on your profile. No manual intervention required!

## Features

*   Full featured [command line interface](https://github.com/iamkroot/trakt-scrobbler/wiki/trakts-CLI-Reference) to control the service. Just run `trakts`.
*   Automatic media info extraction using [guessit](https://github.com/guessit-io/guessit).
*   Scrobbling is independent of the player(s) where the media is played. Support for new players can thus be easily added.
*   Currently supports:
    *   [VLC](https://www.videolan.org/vlc/) (via web interface)
    *   [Plex](https://www.plex.tv) (doesn't require Plex Pass)
    *   [MPV](https://mpv.io) (via IPC server)
    *   [MPC-BE](https://sourceforge.net/projects/mpcbe/)/[MPC-HC](https://mpc-hc.org) (via web interface).
*   **Folder whitelisting:** Only media files from subdirectories of these folders are synced with trakt.
*   Optionally, you can receive a quick notification that the media start/pause/stop activity has been scrobbled.
*   For cases when it misidentifies the files, you can specify a regex to manually extract the necessary details.
*   Proxy support: Optionally specify a proxy server to handle all communication with trakt servers!

## Getting Started
Head over to the [wiki](https://github.com/iamkroot/trakt-scrobbler/wiki) for further details.

## Contributing

Feel free to create a new issue in case you find a bug/want to have a feature added. See [`CONTRIBUTING.md`](CONTRIBUTING.md) for more details. Proper PRs are welcome.

## Acknowledgements

*   Inspired from [TraktForVLC](https://github.com/XaF/TraktForVLC)
*   [mpv-trakt-sync-daemon](https://github.com/stareInTheAir/mpv-trakt-sync-daemon) was a huge help in making the mpv monitor