We provide compiled packages of the latest release for muliple Linux distributions using the OpenSUSE build service.
We also provide three conda packages in the conda-forge community channel for Linux and Os X.
# Get all the packages
conda install -c conda-forge chemfiles
# Get the C++ and C library
conda install -c conda-forge chemfiles-lib
Provided you have all the required depenencies, you can also build chemfiles from sources.
In order to build the core library, you will need a C++11 capable compiler. Chemfiles is automatically tested agaist GCC (>= 4.8) on Linux, OSX and Windows (mingw-w64); clang (>= 3.3) on Linux and OS X and MSCV 14 on Windows. It was also compiled sucessfully with Intel C++ compilers. Please report any sucessfull compilation with other compilers!
Some optional functionalities of chemfiles needs aditional library:
Finally, chemfiles needs uses the CMake build system, which is available in all the package managers.
All these dependencies can be installed in one command:
# On apt-get based distributions
apt-get update
apt-get install cmake libnetcdf-dev
# On yum based distribution (CentOS/RHEL)
yum install epel-release # The EPEL repository contains the netcdf lib
yum install cmake netcdf-devel
# On dnf based distribution (Fedora)
dnf install cmake netcdf-devel
# On OS X with Homebrew
brew tap homebrew/science
brew install cmake netcdf
You can use either MSVC 2015 compiler, or mingw-w64 provided gcc. MSYS2 offer a package manager to install all the needed libraries. I recomend using it if you have no preference over your compiler. After the initial installation steps, you can run the following to install a recent C++ compiler:
# On 64-bits windows
pacman -S mingw64/mingw-w64-x86_64-gcc
# On 32-bits windows
pacman -S mingw32/mingw-w64-i686-gcc
You will also need to install cmake, which can be found here.
You can get the source code from either git, or from the release page of Github. In the later case, just unpack the archive wherever you want the source code to live. To get the latest developpement version, use git:
cd where/you/whant/chemfiles/to/live
git clone https://github.com/chemfiles/chemfiles
cd chemfiles
The following command build and install chemfiles
cd chemfiles
mkdir build
cd build
cmake .. # various options are allowed here
cmake --build .
# if you whant to run the tests before installing:
ctest
cmake --build . --target install
The cmake step can be further configured by using the curse-based GUI (ccmake .) or providing some command-line arguments. Here are the most important options:
Option | Default value | Effect/Informations |
---|---|---|
-DCMAKE_INSTALL_PREFIX=prefix |
/usr/local |
Set the installation prefix
to prefix |
-DCMAKE_BUILD_TYPE=type |
release |
Set to debug for debug
informations |
-DBUILD_SHARED_LIBS=ON|OFF |
OFF |
Build shared library instead of static one. |
-DCHFL_BUILD_DOCUMENTATION=ON|OFF |
OFF |
Build the documentation. This needs sphinx and doxygen to be installed |
-DCHFL_BUILD_TESTS=ON|OFF |
OFF |
Build the test suite. |
-DCHFL_SYSTEM_NETCDF=ON|OFF |
OFF |
Use the system-provided netcdf library. |
For instance, to install to $HOME/local
, use:
cmake -DCMAKE_INSTALL_PREFIX=$HOME/local ..
There are multiple ways to use chemfiles in your own code:
After installing chemfiles on your computer, you can start using it with your own C or C++ program by passing the corresponding include path and library path to your compiler. For example, on *nix (GNU/Linux or OS X) you can compile any code depending on chemfiles with the following command
# change <PREFIX> to the location where you installed chemfiles
# (default is /usr/local)
g++ -I <PREFIX>/include my-code.cpp -o my-code -lchemfiles -L <PREFIX>/lib
Here, -I <PREFIX>/include
tells the compiler where to look for chemfiles
headers, -lchemfiles
tells it to link the chemfiles library in the final
executable, and -L <PREFIX>/lib
tells the compiler where to look for the
chemfiles library.
The same strategy should be possible to use with Visual Studio on Windows, or any other IDE. Refer to your IDE documentation about how to add external libraries.
find_package
¶If your project is already using CMake, and you installed chemfiles on your
computer, you can use the standard find_package
to find the code and
automatically set the right include and library path.
add_executable(my-code my-code.cpp)
find_package(chemfiles 0.8)
# chemfiles_FOUND will be TRUE if the code was found
target_link_library(my-code chemfiles)
If your project is already using CMake, but you don’t want to require your users
to install chemfiles separatedly, you can use cmake support for external
projects or subdirectories to include chemfiles sources directly inside your own
project. All CMake variables controling chemfiles behaviour are prefixed with
CHFL_
to prevent variable pollution.