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@@ -6,7 +6,7 @@ I only implement what I need for my own research and I share it here in the hope
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## Installation
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- To install the ASE_VASP_automation software, paste this folder wherever it is convenient for you on your computer and add **export PYTHONPATH=<path-to-ase_vasp_automation-package>:$PYTHONPATH** to your **~/.bashrc** file.
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- Ypu might want to use the [spec file](https://github.com/frankNiessen/ASE_VASP_automation/blob/master/spec-file.txt) to install all required python packages into a virtual conda environment by running **conda create --name env_vasp_ase_automation --file spec-file.txt**.
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- You might want to use the [spec file](https://github.com/frankNiessen/ASE_VASP_automation/blob/master/spec-file.txt) to install all required python packages into a virtual conda environment by running **conda create --name env_vasp_ase_automation --file spec-file.txt**.
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- You need to have **ASE** [properly installed](https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html) and set up to communicate with VASP.
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- You need to have a properly working and licensed **VASP** installation on your local computer or a high performance cluster.
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- The scripts can be run from anywhere, meaning that you could cut and paste the example folder to wherever you store your code.

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