# 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.
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