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## TREXIO Python API
TREXIO provides a Python API for interactive calls to the library.
It allows to simplify interfacing between different codes and can
be used to convert between different input/output file formats.
### Requirements
- python3 (>= 3.6)
- numpy
- C compiler (gcc/icc)
### Installation from PyPI
Run `pip3 install trexio`
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**Note:** we highly recommend to use virtual environments to avoid compatibility issues.
### Additional requirements (for installation from source)
- HDF5 library (>= 1.8)
- pkgconfig (TODO: CHECK THIS by installing wheels)
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### Installation from source
1. Download the latest source code distribution (in `.tar.gz` format) of the TREXIO Python API
2. Unpack and `cd` in the output directory
3. Run `pip3 install -r requirements.txt` (this installs all python dependencies)
4. Run `pip3 install .` (this install `trexio` in your environment)
5. Run `cd test && python3 test_api.py` (this executes several tests that check the installation)
You are ready to go!
### Examples
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An interactive Jupyter notebook called `tutorial_benzene.ipynb` can be found in the `examples` directory or on Binder (TODO: link).
It is provided to demonstrate some basic use cases of the TREXIO library in general and the Python API in particular.
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#### Additional requirements to run Jupyter notebooks with TREXIO
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Jupyter can be installed using `pip install jupyter` .
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If you have installed `trexio` in the virtual environemnt called, e.g. `myvenv` , make sure to also install it as a kernel for (this requires `ipykernel` python package to be installed) by executing the following:
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`python3 -m ipykernel install --user --name=myvenv`
#### Running the notebook
The example notebook can be launched using the following command
`jupyter-notebook tutorial_benzene.ipynb`
Once the notebook is open, make sure that your virtual environment is selected as the current kernel.
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If this is not the case, try the following:
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1. Press the `Kernel` button in the navigation panel
2. In the output list of options select `Change kernel`
3. Find the name of your virtual environment (e.g. `myvenv` ) in the list and select it
That's it, you have activated the virtual environment and can now run the cells of the `tutorial_benzene.ipynb` notebook.
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To uninstall the kernel named `myvenv` from Jupyter, execute the following:
`jupyter kernelspec uninstall myvenv