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better README for python

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q-posev 2021-09-08 19:53:45 +02:00
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@ -11,15 +11,18 @@ be used to convert between different input/output file formats.
- numpy
- C compiler (gcc/icc)
- HDF5 library (when compiling from source)
- pkgconfig (when compiling from source ----------> TODO: CHECK THIS by installing wheels)
### Installation from PyPI
Run `pip3 install trexio`
**Note:** we highly recommend to use virtual environments to avoid compatibility issues.
**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)
### Installation from source
@ -35,15 +38,15 @@ You are ready to go!
### Examples
An interactive `Jupyter` notebook called `tutorial_benzene.ipynb` can be found in the `examples` directory or on Binder (TODO: link).
It's goal is to demonstrate some basic use cases of the `trexio` Python API.
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.
#### Additional requirements to run Jupyter notebooks with TREXIO
`Jupyter` can be installed using `pip install jupyter`.
Jupyter can be installed using `pip install jupyter`.
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:
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:
`python3 -m ipykernel install --user --name=myvenv`
@ -55,7 +58,7 @@ 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.
If this is not the case:
If this is not the case, try the following:
1. Press the `Kernel` button in the navigation panel
2. In the output list of options select `Change kernel`
@ -63,3 +66,7 @@ If this is not the case:
That's it, you have activated the virtual environment and can now run the cells of the `tutorial_benzene.ipynb` notebook.
To uninstall the kernel named `myvenv` from Jupyter, execute the following:
`jupyter kernelspec uninstall myvenv