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Update README.md with the newer and simpler installation.
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cmartia committed Jan 6, 2023
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Expand Up @@ -18,32 +18,12 @@ If you are using this tool in scientific publications, please reference this git
We appreciate if you send us the DOI of your published paper that used KinBot, so we can feature it here below.

## How to Install
Make sure all dependencies are correctly installed. The dependencies are lister here https://github.com/zadorlab/KinBot/wiki/Setting-Up-KinBot-on-Your-System

Clone the project to the place where you want to run it. Make sure you switch to the latest version, e.g., 2.0.5:
### PIP

git branch 2.0.5
To install kinbot simply type:

You can find the latest stable version's tag if you click on the Branch button above on this page.

In your local space go into the KinBot/ directory. Run the following:

python setup.py build
python setup.py install

If you do not have admin priveleges, you might have to run

python setup.py build
python setup.py install --user

Moreover, if you plan to modify the code, you need to install it as:

python setup.py build
python setup.py develop --user

Please note that you will need the ase version linked to at https://github.com/zadorlab/ase installed
and linked to in your path during the installation of KinBot. This version of ase has changes within it that
are local to KinBot, using any other ase versions will likely result in errors when trying to run reaction searches.
pip3 install kinbot

## How to Run
To run KinBot (which will only explore one well), make an input file (e.g. input.json) and run:
Expand All @@ -63,7 +43,7 @@ See [wiki](https://github.com/zadorlab/KinBot/wiki).
See [list](https://github.com/zadorlab/KinBot/wiki/KinBot-file-structure).

## Authors
* Judit Zador (jzador@sandia.gov)
* Judit Zádor (jzador@sandia.gov)
* Ruben Van de Vijver (Ruben.VandeVijver@UGent.be)
* Amanda Dewyer
* Carles Martí (cmartia@sandia.gov)
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