semvec/pypi-packages huggingface dataset:
compchem-si 0.1.0
A plugin for generating SI data from Gaussian output files
Requires Python: >=3.10
Keywords: gaussian, electronic structure calculations


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# Molecule Reorientation and .sum file handling

This package provides utilities to take Gaussian output files and generate a page containing information on the molecule. The page currently contains a visual representation of the molecule, its associated energy in Hartree, and its molecular geometry.

# Authors
Kevin Lefrancois-Gagnon
Robert C. Mawhinney

# Installation
```
pip install compchem-si
```

# Example Usage:
```python
pmicli 0.0.8
pmicli helper scripts

## pmicli

## Usage

1. `cd` into project directory.

2. Create a virtual environment.

```bash
$ make venv
```

3. Activate it.

```bash
$ source venv/bin/activate
```

4. Install development dependencies with editable mode to test the CLI.

```bash
$ make install
```

## Take your CLI for a spin

This Cookiecutter comes with two generic CLI commands, namely, `init` and `hello`.

```bash
$ pmi init
```

```bash
$ pmi show
```

### Test with Docker

CLI commands can be tested with Docker.

1. Build an image for the CLI.

    Image is tagged with the same name as the `cli_command`.

```bash
$ make docker-image
```

2. Run the command inside the container.

```bash
$ docker-run --rm pmi init
```

## Documentation

1. Install documentation-related dependencies.

```bash
$ make docs
```

2. Serve the docs locally.

```bash
$ make serve-docs
```

## Distribution

> **NOTE**
>
> Make sure you have account in [PyPI](https://pypi.org/account/register/) before you try this out.

To publish you CLI to PyPI, run:

```bash
$ make distributions
```

`dist` directory will be created inside your project directory. Upload it to PyPI using:

```bash
$ twine dist/*
```

## Help

For help related to make commands.

```bash
$ make help
```