diff --git a/README.md b/README.md index 3826bdb0..a1758f6b 100644 --- a/README.md +++ b/README.md @@ -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: @@ -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)