mirror of
https://github.com/TREX-CoE/trexio.git
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66 lines
2.2 KiB
Markdown
66 lines
2.2 KiB
Markdown
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## TREXIO Python API
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TREXIO provides a Python API for interactive calls to the library.
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It allows to simplify interfacing between different codes and can
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be used to convert between different input/output file formats.
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### Requirements
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- python3 (>= 3.6)
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- numpy
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- C compiler (gcc/icc)
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- HDF5 library (when compiling from source)
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- pkgconfig (when compiling from source ----------> TODO: CHECK THIS by installing wheels)
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### Installation from PyPI
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Run `pip3 install trexio`
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**Note:** we highly recommend to use virtual environments to avoid compatibility issues.
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### Installation from source
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1. Download the latest source code distribution (in `.tar.gz` format) of the TREXIO Python API
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2. Unpack and `cd` in the output directory
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3. Run `pip3 install -r requirements.txt` (this installs all python dependencies)
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4. Run `pip3 install .` (this install `trexio` in your environment)
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5. Run `cd test && python3 test_api.py` (this executes several tests that check the installation)
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You are ready to go!
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### 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).
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It's goal is to demonstrate some basic use cases of the `trexio` Python API.
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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 `ipython` (requires `ipykernel` to be installed) by executing the following:
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`python3 -m ipykernel install --user --name=myvenv`
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#### Running the notebook
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The example notebook can be launched using the following command
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`jupyter-notebook tutorial_benzene.ipynb`
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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:
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1. Press the `Kernel` button in the navigation panel
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2. In the output list of options select `Change kernel`
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3. Find the name of your virtual environment (e.g. `myvenv`) in the list and select it
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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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