diff --git a/README.md b/README.md index fd48daee6f8c3fd350fa23a8373562e15b6e3846..38e93f6c07545d9ceee7ded592af3a3860c3d11e 100644 --- a/README.md +++ b/README.md @@ -8,10 +8,11 @@ A tool for efficient structure search on surfaces. For details see https://www.s ### 1. Cloning You can clone this repository by using ``` -git clone git@gitlab.tugraz.at:structuresearch/sample.git --recurse-submodules +git clone git@gitlab.tugraz.at:othgroup/sample.git +git clone git@gitlab.tugraz.at:othgroup/tools.git ``` -in the command line. -This clones the SAMPLE code base together with the tools library (AIMSTools, VASPTools, QETools). +in the command line. This clones the SAMPLE code base and the tools library (AIMSTools, VASPTools, QETools). +You need to setup SSH keys in your gitlab settings to succesfully clone the repositories. ### 2. Build C libraries Next step is to build the CWrapper library of SAMPLE and AIMSTools. For that you need to execute the @@ -19,19 +20,18 @@ script in ``build.sh`` in ``sample/C`` and in ``tools/AIMSTools/C``. If successful you should find a ``libCUtil.so`` file in the ``Release`` folder. ### 3. Set PYTHONPATH -Now one need to add ``sample``, ``sample/tools``, ``sample/tools/AIMSTools``, ``sample/tools/VASPTools`` and ``sample/tools/QETools`` -to the PYTHONPATH so that all import statements in the ``sample`` package are working. You can add these lines to -your .bashrc file +Now one need to add ``sample`` and the ``tools`` library to the PYTHONPATH so that all import statements in the +``sample`` package are working. You can add these lines to your .bashrc file ``` export PYTHONPATH=${PYTHONPATH}:<sample-repo-directory> -export PYTHONPATH=${PYTHONPATH}:<sample-repo-directory>/tools -export PYTHONPATH=${PYTHONPATH}:<sample-repo-directory>/tools/AIMSTools -export PYTHONPATH=${PYTHONPATH}:<sample-repo-directory>/tools/VASPTools -export PYTHONPATH=${PYTHONPATH}:<sample-repo-directory>/tools/QETools +export PYTHONPATH=${PYTHONPATH}:<tools-repo-directory> +export PYTHONPATH=${PYTHONPATH}:<tools-repo-directory>/AIMSTools +export PYTHONPATH=${PYTHONPATH}:<tools-repo-directory>/VASPTools +export PYTHONPATH=${PYTHONPATH}:<tools-repo-directory>/QETools ``` -You need to exchange ``<sample-repo-directory>`` with the path to your sample repository +You need to exchange ``<sample-repo-directory>`` and ``<tool-repo-directory>`` with the path to your sample repository -### 5. install required python packages +### 4. install required python packages sample needs several external python packages which can be easily installed via ``pip``. Just run the following install command at the root folder of the sample repository. ``` @@ -42,20 +42,7 @@ For anaconda one can use conda install --file requirements.txt ``` -### 4. Configure git submodules [OPTIONAL] -This step is optional. -The tools library in sample is its own git repository and does not automatically update if a `git pull`` command is -executed inside the sample git repository. -To automatically get updates for the tools library one need to configure the git repository with -``` -git config --local submodule.recurse true -git config --local fetch.recurseSubmodules on-demand -``` -Now the tools git submodule is updated with every ``git pull`` command. -If you do not want this behavior you can skip this step and update the tools library manually. - - -### 6. Run unittests +### 5. Run unittests To test if everything is set up correctly run the unittests inside the tests folder in the sample repo and in the tools library.