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Building xtb with CMake

To build xtb from the source in this repository the CMake build system can be employed. The build files used require a CMake verson version of >= 3.9 or newer. We highly recommend to use CMake together with the ninja (version 1.10 required), but the default make build will work as well.

Getting CMake

CMake should be available in a sufficient up-to-date version from your operating systems package manager. You can also use conda to install CMake and ninja from the conda-forge channel

conda config --add channels conda-forge
conda install cmake ninja

Alternatively you can install the latest version of CMake and ninja with pip (or pip3 depending on your system):

pip install cmake ninja [--user]

Configure Intel Fortran build with MKL

The recommended build for xtb is with Intel Parallel Studio using the Intel Fortran compiler and the Math Kernel Library as default backend. Precompiled, statically linked xtb binaries for Linux are provided at release page. With CMake 3.13 and newer the configuration can be conveniently performed from the repository root by

export FC=ifort CC=icc
cmake -B_build -S. -GNinja -DCMAKE_BUILD_TYPE=Release

For older versions of CMake use

export FC=ifort CC=icc
mkdir _build
pushd _build
cmake -GNinja -DCMAKE_BUILD_TYPE=Release ..
popd

To build the project use

ninja -C _build

Note, ninja will by default use all the threads available on your system. If you share the build machine with others it might be helpful to reduce the number of concurrent jobs using the -j flag. In case you prefer make leave out the -GNinja option and run

make -C _build -j

to build the project.

Configure GCC build

xtb can also be compiled with GCC version 8 or later. The configuration with CMake 3.13 or newer can be performed conveniently with

export FC=gfortran CC=gcc
cmake -B_build -S. -GNinja -DCMAKE_BUILD_TYPE=Release

For older versions of CMake you have to use

export FC=gfortran CC=gcc
mkdir _build
pushd _build
cmake -GNinja -DCMAKE_BUILD_TYPE=Release ..
popd

To compile and run xtb with GCC 7 (especially 7.3.0) the source code has to be patched at several placed, for appropriate patches visit the conda-forge feedstock repository. If you are compiling xtb on Darwin platforms, ensure that GCC is the actual GCC and not clang. The build can be performed just like before:

ninja -C _build

Testing the build with CTest

After successfully building the xtb program ensure that it is working as expected. Run the testsuite with

ninja -C build test

If you have chosen make as generator use the same command with make. All tests should pass, otherwise open an issue.

Installing xtb with CMake

To use xtb in production or to pack a release with precompiled binaries the project should be installed with ninja. The installation prefix defaults to /usr/local on Linux systems, you might want to adjust this first by configuring your build with

cmake _build -DCMAKE_INSTALL_PREFIX=$HOME/.local

To perform the actual installation run

ninja -C _build install

If you have chosen make as generator use the same command with make. Depending on the installation prefix and your user rights ninja/make might ask for the root access to perform the installation.

Advanced configuration of install destinations

The CMake installation uses the install directories as defined by the GNU Coding Standards and implemented in the GNUInstallDirs module. To modify the behaviour configure CMake with

cmake _build \
  -DCMAKE_INSTALL_PREFIX=/usr \
  -DCMAKE_INSTALL_BINDIR=bin \
  -DCMAKE_INSTALL_LIBDIR=lib \
  -DCMAKE_INSTALL_INCLUDEDIR=include \
  -DCMAKE_INSTALL_DATADIR=share \
  -DCMAKE_INSTALL_MANDIR=man

This will result in a directory structure like

usr
├── bin
│   └── xtb
├── include
│   └── xtb.h
├── lib
│   ├── cmake
│   │   └── xtb
│   │       ├── xtbConfig.cmake
│   │       ├── xtbConfigVersion.cmake
│   │       ├── xtbTargets.cmake
│   │       └── xtbTargets-noconfig.cmake
│   ├── libxtb.a
│   ├── libxtb.so -> libxtb.so.6
│   ├── libxtb.so.6 -> libxtb.so.6.3.2
│   └── libxtb.so.6.3.2
└── share
    └── xtb
        ├── param_gfn0-xtb.txt
        ├── param_gfn1-xtb.txt
        ├── param_gfn2-xtb.txt
        └── param_ipea-xtb.txt