This is a fork of the main Gromacs project that demonstrates gmxapi functionality targeting the 2020 official release. It exists primarily to support the migration of the gmxapi Python package to the GROMACS repository. The forked project lives on GitHub at https://github.com/kassonlab/gromacs-gmxapi and is based on the "sandbox-gmxapi" branch of the upstream repository.

This README.md file supplants the main README file to avoid merge conflicts while providing convenient documentation to the repository browser.

See the file README in this directory for more information on GROMACS and this fork.

See the file python_packaging/README.md for more on the organization of this fork.

Refer to Redmine issue 2045 for issue tracking.

Installing GROMACS

Note that unless you need the most experimental gmxapi features, you should probably be building and installing either GROMACS 2019 or the (upstream) GROMACS master branch.

Install as you would a regular copy of GROMACS. The following example downloads the source into a directory named gromacs, creates a parallel (out-of-source) build directory, configures, builds, and installs. Use e.g. make -j10 install to build in parallel with 10 processes.

$ git clone https://github.com/kassonlab/gromacs-gmxapi.git gromacs
$ mkdir build
$ cd build
$ cmake ../gromacs-gmxapi \
  -DCMAKE_INSTALL_PREFIX=/path/to/where/i/want/gromacs \
  -DGMX_THREAD_MPI=ON \
  -DGMX_GPU=OFF \
  -DGMX_ENABLE_CCACHE=ON \
  -DGMXAPI=ON
$ make install

You may then either source the GMXRC file (as usual for GROMACS use) or export the environment variable gmxapi_DIR=/path/to/where/i/want/gromacs to help gmxapi clients such as the Python package or your own CMake project to find what it needs to build against the gmxapi library.

Installing Python components

Change to the python_packaging directory and refer to README.md for details.