diff --git a/modules/doc/install.rst b/modules/doc/install.rst index 2ccfb04e83c74b33b0268a5ed247b424fb4e20f9..2a9e453a323db7a21b3c2061b333976ccd72fe38 100644 --- a/modules/doc/install.rst +++ b/modules/doc/install.rst @@ -16,10 +16,12 @@ a link to OpenStructure's own `GitLab Docker registry <https://git.scicore.uniba If you wish to compile OpenStructure outside of a container, you need to follow the steps which we describe in detail below. In essence, these steps are: -* Installing the Dependencies -* Checking out the source code from GIT -* Configuring the build with cmake -* Compiling an Linking +* `Installing the Dependencies`_ +* `Getting the Source Code`_ +* `Configuring the build`_ +* `Building the Project`_ +* `Building the Compound Library`_ +* `Running the tests`_ Installing the Dependencies @@ -109,7 +111,7 @@ specific features. To change to a specific branch, use git checkout <branch-name> -Configuring +Configuring the build -------------------------------------------------------------------------------- OpenStructure uses `CMake <http://cmake.org>`_ for compiling and building the @@ -339,8 +341,11 @@ Building the Project Type ``make``. If you are using a multi-core machine, you can use the `-j` flag to run multiple jobs at once. +.. code-block:: bash -What's next? + make + +Building the Compound Library -------------------------------------------------------------------------------- One thing is missing for a fully functional OpenStructure installation. @@ -353,16 +358,29 @@ into our internal format: .. code-block:: bash wget https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz - stage/bin/chemdict_tool create components.cif.gz <compounds.chemlib> + stage/bin/chemdict_tool create components.cif.gz compounds.chemlib We can rerun cmake and make. All cmake parameters from the original configuration remain in the cache. .. code-block:: bash - cmake .. -DCOMPOUND_LIB=<compounds.chemlib> + cmake .. -DCOMPOUND_LIB=compounds.chemlib make +Running the tests +-------------------------------------------------------------------------------- + +Many parts of OpenStructure are covered by unit tests. You can run them with: + +.. code-block:: bash + + make check + + +What's next? +-------------------------------------------------------------------------------- + On Linux and macOS, you can start dng from the command-line. The binaries are all located in stage/bin: @@ -375,13 +393,7 @@ or, to start the command-line interpreter: .. code-block:: bash stage/bin/ost - -But hey, good citizen run the unit tests first: -.. code-block:: bash - - make check - If you repeatedly use OpenStructure, it is recommended to add /path/to/ost/stage/bin to your path. @@ -401,6 +413,7 @@ And then you can simply import ost as a module: import ost + Getting the newest changes --------------------------------------------------------------------------------