Merge branch 'master' into devel

eirrgang · Dec 11, 2018 · 46dae51 · 46dae51
2 parents 94eae47 + 4e4719d
commit 46dae51
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diff --git a/ci_scripts/install_gromacs_2019.sh b/ci_scripts/install_gromacs_2019.sh
@@ -30,6 +30,7 @@ pushd $HOME
          -DGMX_DOUBLE=$GMX_DOUBLE \
          -DGMX_MPI=$GMX_MPI \
          -DGMX_THREAD_MPI=$GMX_THREAD_MPI \
+         -DGMXAPI=ON \
          -DCMAKE_INSTALL_PREFIX=$HOME/install/gromacs_2019 \
          ..
    make -j2 install

diff --git a/docs/install.rst b/docs/install.rst
@@ -494,8 +494,7 @@ Before updating the ``gmx`` package it is generally a good idea to remove the
 previous installation and to start with a fresh build directory. You should be
 able to just ``pip uninstall gmx``.
 
-If you have not installed GROMACS already or if ``gmxapi_DIR`` does not contain directories like
-``bin`` and ``share`` then you will get an error along the lines of the following.
+Do you see something like the following?
 
 .. code-block:: none
 
@@ -511,6 +510,13 @@ If you have not installed GROMACS already or if ``gmxapi_DIR`` does not contain
       provides a separate development package or SDK, be sure it has been
       installed.
 
+This could be because
+
+* GROMACS is not already installed
+* GROMACS was built without the CMake variable ``GMXAPI=ON``
+* or if ``gmxapi_DIR`` (or ``GROMACS_DIR``) is not a path containing directories
+  like ``bin`` and ``share``.
+
 If you are not a system administrator you are encouraged to install in a Python virtual environment,
 created with virtualenv or Conda.
 Otherwise, you will need to specify the ``--user`` flag to ``pip`` or ``-DGMXAPI_USER_INSTALL=ON`` to CMake to

diff --git a/docs/quickstart.rst b/docs/quickstart.rst
@@ -67,7 +67,7 @@ using so that you can just run Python normally and ``import gmx``.
 
     mkdir gromacs-build
     pushd gromacs-build
-    cmake ../gromacs-release-2019 -DCMAKE_INSTALL_PREFIX=$HOME/gromacs
+    cmake ../gromacs-release-2019 -DGMXAPI=ON -DCMAKE_INSTALL_PREFIX=$HOME/gromacs
     make install
     popd