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Update installation instructions w.r.t. GROMACS 2019. #219

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17 changes: 11 additions & 6 deletions docs/install.rst
Original file line number Diff line number Diff line change
Expand Up @@ -56,9 +56,11 @@ Requirements
* This Python package
* MD restraint plugins and sample gmxapi client code

First, install `GROMACS 2019 <http://www.gromacs.org>`_ (beta 2 or more recent)
First, install `GROMACS 2019 <http://www.gromacs.org>`_
or the Kasson Lab GROMACS fork available from
`github.com/kassonlab/gromacs-gmxapi <https://github.com/kassonlab/gromacs-gmxapi/>`_
`github.com/kassonlab/gromacs-gmxapi <https://github.com/kassonlab/gromacs-gmxapi/>`_.
Build from source and set ``GMXAPI=ON`` with ``ccmake`` or using the ``-DGMXAPI=ON``
``cmake`` command line configuration flag.

Then, install this Python package as documented below. E.g.
`github.com/kassonlab/gmxapi <https://github.com/kassonlab/gmxapi/>`_.
Expand All @@ -76,10 +78,12 @@ of CMake.
Full gmxapi functionality may also require an MPI compiler (e.g. ``mpicc``).

The Python package requires a GROMACS installation.
Build and install `GROMACS 2019 <http://www.gromacs.org>`_ (beta 2 or more recent)
Build and install `GROMACS 2019 <http://www.gromacs.org>`_
or the Kasson Lab GROMACS fork (available from
`github.com/kassonlab/gromacs-gmxapi <https://github.com/kassonlab/gromacs-gmxapi/>`_)
before proceeding.
Be sure to set ``GMXAPI=ON`` with ``ccmake`` or using the ``-DGMXAPI=ON``
``cmake`` command line configuration flag.
Then, "source" the GMXRC file from the GROMACS installation as you normally would
before using GROMACS, or note its installation location so that you can pass it
to the build configuration.
Expand Down Expand Up @@ -240,9 +244,10 @@ home directory.
mkdir build
cd build
cmake ../gromacs -DGMX_THREAD_MPI=ON \
-DCMAKE_CXX_COMPILER=`which g++`
-DCMAKE_C_COMPILER=`which gcc`
-DCMAKE_INSTALL_PREFIX=$HOME/gromacs-gmxapi
-DCMAKE_CXX_COMPILER=`which g++` \
-DCMAKE_C_COMPILER=`which gcc` \
-DCMAKE_INSTALL_PREFIX=$HOME/gromacs-gmxapi \
-DGMXAPI=ON
make -j8 && make install

.. note::
Expand Down
19 changes: 19 additions & 0 deletions readthedocs.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,19 @@
# Read the Docs configuration file
# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details

# Required
version: 2

# Build documentation in the docs/ directory with Sphinx
sphinx:
configuration: docs/conf.py

# Optionally build your docs in additional formats such as PDF and ePub
formats: []

# Optionally set the version of Python and requirements required to build your docs
python:
version: 3.7
system_packages: true
install:
- requirements: docs/requirements.txt