Download and Installation

Python package

ddx is available in the form of the pyddx python package. This can be installed directly from pypi:

pip install pyddx

A conda-forge package will be added soon.

If you want to build the python package from source, simply run:

setup.py test

Source Code

Download the ddX source code from GitHub:

git clone git@github.com:ddsolvation/ddX.git

Then change into the cloned directory:

cd ddX

The main Fortran sources for ddX reside in the src/ folder. You can build ddX using either CMake or Meson, as outlined below.

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Building with CMake

1. Create a build directory and enter it:

   mkdir build
   cd build

2. Run CMake to configure:

   cmake ..

3. Compile the library and executables:

   make

4. (Optional) Run the test suite:

   make test

By default, the compiled library and executables will appear in the build folder. The original sources remain in src/.

Build the documentation as follows (after you have done the above process):

cd build
make docs

To see the documentation

cd ../doxygen
pwd

Copy the link shown by pwd and add /index.html in a web browser

Specifying compilers can be done by passing the desired compilers to CMake:

cmake -D CMAKE_CXX_COMPILER=/usr/local/bin/g++-11 CMAKE_Fortran_COMPILER=/usr/local/bin/gfortran-11 ..

or

cmake -D CMAKE_CXX_COMPILER=icx CMAKE_Fortran_COMPILER=ifort ..

NOTE: Replace with the compilers you desire.

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Building with Meson

meson version 0.61 or newer, with a build-system backend, i.e. ninja version 1.10 or newer, are required.

1. Set up a build directory:

   meson setup build

2. Compile:

   meson compile -C build

3. Run the test suite (and print any error logs):

   meson test -C build

Again, the built library and any executables will appear in the build folder, while the ddX source remains in src/.

---

Building with FPM

Fortran Package Manager (FPM) version 0.8.0 or newer is required.

1. Build and compile:

   fpm build

2. Run the standalone with an input file:

   fpm run -- [path/to/input].txt

   For instance:

   fpm run -- tests/Input-example.txt

3. Run the test suite:

   fpm test