Installing DFT-D4#
This guide will walk you through installing the latest version of DFT-D4.
Installing from conda-forge#
This project is packaged for the conda package manager and available on the conda-forge channel. To install the conda package manager we recommend the miniforge installer. If the conda-forge channel is not yet enabled, add it to your channels with
conda config --add channels conda-forge
conda config --set channel_priority strict
Once the conda-forge channel has been enabled, DFT-D4 can be installed with conda:
conda install dftd4
or with mamba:
mamba install dftd4
It is possible to list all of the versions of DFT-D4 available on your platform with conda:
conda search dftd4 --channel conda-forge
or with mamba:
mamba search dftd4 --channel conda-forge
Alternatively, mamba repoquery may provide more information:
# Search all versions available on your platform:
mamba repoquery search dftd4 --channel conda-forge
# List packages depending on `dftd4`:
mamba repoquery whoneeds dftd4 --channel conda-forge
# List dependencies of `dftd4`:
mamba repoquery depends dftd4 --channel conda-forge
FreeBSD ports#
A port for FreeBSD is available
pkg install science/dftd4
In case no package is available build the port using
cd /usr/ports/science/dftd4
make install clean
For more information see the dftd4 port details.
Building from source#
To build this project from the source code in this repository you need to have
a Fortran compiler supporting Fortran 2008
One of the supported build systems
First, get the source by cloning the repository
git clone https://github.com/dftd4/dftd4
cd dftd4
Using Meson#
To build this project with meson a build-system backend is required, i.e. ninja version 1.7 or newer. Setup a build with
meson setup _build --prefix=/path/to/installation
You can select the Fortran compiler by the FC
environment variable.
To compile the project run
meson compile -C _build
DFT-D4 comes with a comprehensive test suite. Run the tests with
meson test -C _build --print-errorlogs
Finally, you can install DFT-D4 with
meson install -C _build
Using CMake#
While meson is the preferred way to build this project it also offers CMake support. Configure the CMake build with
cmake -B_build -GNinja -DCMAKE_INSTALL_PREFIX=/path/to/installation
Similar to meson the compiler can be selected with the FC
environment variable.
You can build the project using
cmake --build _build
DFT-D4 comes with a comprehensive test suite. Run the tests with
ctest --test-dir _build --output-on-failure
Finally, you can install DFT-D4 with
cmake --install _build