MDFT's future

The Molecular Density Functional Theory is a collaborative work led by Daniel Borgis and Maximilien Levesque:

• Daniel Borgis
• Maximilien Levesque
• Guillaume Jeanmairet, as a PhD student (2011-2014), worked on the density-polarization functional for water.
• Ljiljana Stojanovitch, as a postdoctoral researcher (2013-2014), worked on reference MD, PMFs and hydrophobicity.
• Volodymyr Sergiievskyi, as a postdoctoral researcher (2013-2014), worked on pressure corrections and hard sphere bridges.
• Lu Ding, as a PhD student (2013-2017), worked on the resolution of the molecular Ornstein-Zernike equations using fast spherical harmonics transforms in the local frame.
• Cédric Gageat, as a PhD student (2015-), works on core developments and biomolecular applications.
• Yacine Ould-Rouis, as an engineer in high performance computing (2017-), works on openmp implementation and vectorization.
• José François, for a M2 intern (2017), on the study of solute databases like Freesolv to construct an awesome MDFT database.
• Sohvi Luukkonen, for a M2 intern (2017-), on the building of a bridge function(al) using machine learning.

A successful git branching model

How to reports bugs effectively

How to write a git commit message

• Cmake

Cmake can often be install through apt, yum, pacman, conda, etc. with sudo apt install cmake.

• gfortran

We also recommend version 5 or 6 of gfortran, even if some late versions 4.x should work.
To install gfortran 6 in Ubuntu (16.04), you need to add the dedicated repository and use apt:

sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt update
sudo apt install gfortran-6

To proceed with the compilation of mdft-dev:

git clone --recursive https://github.com/maxlevesque/mdft-dev
cd mdft-dev
mkdir build
cd build
cmake ..
make -j 4

If you want a developer version, with all warnings and debugging flags on, change cmake .. to cmake -DCMAKE_BUILD_TYPE=DEBUG ... There are lots of warnings during the compilation of mdft-dev right now.

mdft-dev requires the FFTW3 library. mdft-dev checks for it on default folders on your computer. If it does not find it, it downloads it from the FFTW3 website and compiles it, which takes 4 minutes on my laptop. Note it is in this last case very verbose since we compile FFTW3 twice.

You should still be in the build dir, that is mdft-dev/build. There you need lots of input files that should be transparent to you as a user. Two files should nevertheless be created by you: dft.in and solute.in. Minimal examples are found in data/examples/.

From the build dir, a simple ./mdft-dev will produce some outputs to the terminal (to stdout), create a folder for all output files called output.