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better README for python
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@ -11,15 +11,18 @@ be used to convert between different input/output file formats.
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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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**Note:** we highly recommend to use virtual environments to avoid compatibility issues.
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### Additional requirements (for installation from source)
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- HDF5 library (>= 1.8)
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- pkgconfig (TODO: CHECK THIS by installing wheels)
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### Installation from source
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@ -35,15 +38,15 @@ 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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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 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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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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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`
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@ -55,7 +58,7 @@ 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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If this is not the case, try the following:
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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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@ -63,3 +66,7 @@ If this is not the case:
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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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To uninstall the kernel named `myvenv` from Jupyter, execute the following:
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`jupyter kernelspec uninstall myvenv
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