Installation#
This project is currently in a highly experimental stage, however we can already offer binary distributions via some channels.
Installing from conda#
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
Once the conda-forge channel has been enabled, this project can be installed with:
conda install tblite
It is possible to list all of the versions available on your platform with:
conda search tblite --channel conda-forge
Now you are ready to use the tblite executable, find the tblite.h header and link against the tblite library.
FreeBSD Port#
A port for FreeBSD is available
pkg install science/tblite
In case no package is available build the port using
cd /usr/ports/science/tblite
make install clean
For more information see the tblite port details.
Building from source#
This library depends on several Fortran modules to provide the desired functionality
mctc-lib: Modular computation tool chain library
dftd4: Reference implementation of the generally applicable charge-dependent London-dispersion correction, DFT-D4
s-dftd3: Reimplementation of the DFT-D3 dispersion correction
mstore: Molecular structure store (testing only)
toml-f: Library for processing and emitting TOML data
Meson based build#
The primary build system of this project is meson. For the full feature-complete build it is highly recommended to perform the build and development with meson. To setup a build the following software is required
A Fortran 2008 compliant compiler, like GCC Fortran and Intel Fortran classic
meson, version 0.57.2 or newer
ninja, version 1.10 or newer
a linear algebra backend, like MKL or OpenBLAS
Optional dependencies are
asciidoctor, to build the manual pages
A C compiler to test the C API and compile the Python extension module
Python 3.6 or newer with the CFFI package installed to build the Python API
To setup a new build run
meson setup _build --prefix=$HOME/.local
The Fortran and C compiler can be selected with the FC and CC environment variable, respectively.
The installation location is selected using the --prefix option.
The required Fortran modules will be fetched automatically from the upstream repositories and checked out in the subprojects directory.
Note
For Intel Fortran oneAPI (2021 or newer) builds with MKL backend the -Dfortran_link_args=-qopenmp option has to be added.
Tip
To produce statically linked binaries set --default-library=static and add -Dfortran_link_args=-static as well.
To compile the project run
meson compile -C _build
Verify that the resulting projects is working correctly by running the testsuite with
meson test -C _build --print-errorlogs
In case meson is spawning too many concurrent test jobs limit the number of processes with the --num-processes option when running the test command.
By default the whole library and its subprojects are tested, to limit the testing to the project itself add --suite tblite as option.
To verify the included parametrizations are working correctly run the extra testsuite by passing the --benchmark argument
meson test -C _build --print-errorlogs --benchmark
Finally, you can make the project available by installation with
meson install -C _build
CMake based build#
This project also provides support for CMake to give projects using it as build system an easier way to interface. The CMake build files usually do not provide a feature-complete build, but contributions are more than welcome. To setup a build the following software is required
A Fortran 2008 compliant compiler, like GCC Fortran and Intel Fortran classic
cmake, version 3.14 or newer
ninja, version 1.10 or newer
a linear algebra backend, like MKL or OpenBLAS
Configure a new build with
cmake -B _build -G Ninja -DCMAKE_INSTALL_PREFIX=$HOME/.local
You can set the Fortran compiler in the FC environment variable.
The installation location can be selected with the CMAKE_INSTALL_PREFIX, GNU install directories are supported by default.
CMake will automatically fetch the required Fortran modules, you can provide specific version in the subprojects directory which will be used instead.
To run a build use
cmake --build _build
After a successful build make sure the testsuite passes
pushd _build && ctest --output-on-failure && popd
To make the project available install it with
cmake --install _build
Fpm based build#
This projects supports building with the Fortran package manager (fpm). Create a new build by running
fpm build
You can adjust the Fortran compiler with the --compiler option and select the compilation profile with --profile release.
To test the resulting build run the testsuite with
fpm test
The command line driver can be directly used from fpm wih
fpm run --profile release -- --help
To make the installation accessible install the project with
fpm install --profile release --prefix $HOME/.local
Python extension module#
The Python API is available as Python extension module.
The easiest way to setup is to add -Dpython=true to a meson tree build and follow the meson installation instructions.
The extension module will become available once the project is installed.
Important
When building with Intel compilers make sure to use the real-time version of the MKL.
Add -Dlapack=mkl-rt when configuring the build.
Otherwise, when using the normal MKL libraries dynamically loading the tblite library from Python will fail.
This section describes alternative ways to build the Python API
Using pip#
This project support installation with pip as an easy way to build the Python API.
C compiler to build the C-API and compile the extension module (the compiler name should be exported in the
CCenvironment variable)Python 3.6 or newer
The following Python packages are required additionally
Make sure to have your C compiler set to the CC environment variable
export CC=gcc
Install the project with pip
pip install .
To install extra dependencies as well use
pip install '.[ase]'
Using meson#
The Python extension module can be built on-top of an existing installation, either provided by meson or CMake.
Building requires against an existing tblite installation requires
C compiler to build the C-API and compile the extension module
meson version 0.55 or newer
a build-system backend, i.e. ninja version 1.7 or newer
Python 3.6 or newer with the CFFI package installed
Setup a build with
meson setup _build_python python -Dpython_version=$(which python3)
The Python version can be used to select a different Python version, it defaults to 'python3'.
Python 2 is not supported with this project, the Python version key is meant to select between several local Python 3 versions.
Compile the project with
meson compile -C _build
The extension module is now available in _build_python/tblite/_libtblite.*.so.
You can install as usual with
meson configure _build --prefix=/path/to/install
meson install -C _build
Supported Compilers#
This is a non-comprehensive list of tested compilers for tblite. Compilers with the label latest are tested with continuous integration for each commit.
Compiler |
Version |
Platform |
Architecture |
tblite |
|---|---|---|---|---|
GCC |
11.1, 10.3 |
Ubuntu 20.04 |
x86_64 |
0.2.0, 0.2.1, 0.3.0, latest |
GCC |
10.3, 9.4 |
MacOS 11.6.5 |
x86_64 |
0.2.0, 0.2.1, 0.3.0, latest |
GCC |
9.4 |
MacOS 10.15.7 |
x86_64 |
0.2.0, 0.2.1 |
GCC |
11.0 |
MacOS 11.0 |
arm64 |
0.2.0, 0.2.1 |
GCC |
10.3 |
CentOS 7 |
aarch64, ppc64le |
0.2.0, 0.2.1 |
GCC/MinGW |
11.2 |
Windows 2022 |
x86_64 |
0.2.1 0.3.0, latest |
Intel |
2021.2 |
Ubuntu 20.04 |
x86_64 |
0.2.0, 0.2.1, 0.3.0, latest |
NAG |
7.1 |
AlmaLinux 8.5 |
x86_64 |
0.2.0, 0.2.1 |
Compiler known to fail are documented here, together with the last commit where this behaviour was encountered. If available an issue in on the projects issue tracker or the issue tracker of the dependencies is linked. Usually, it safe to assume that older versions of the same compiler will fail to compile as well and this failure is consistent over platforms and/or architectures.
Compiler |
Version |
Platform |
Architecture |
Reference |
|---|---|---|---|---|
GCC |
6.4.0 |
MacOS 10.15.7 |
x86_64 |
|
Intel |
19.0.5 |
AlmaLinux 8.5 |
x86_64 |
|
Intel |
17.0.1 |
OpenSuse 42.1 |
x86_64 |
|
Intel |
16.0.3 |
CentOS 7.3 |
x86_64 |
|
Flang |
20190329 |
Ubuntu 20.04 |
x86_64 |
|
NVHPC |
20.9 |
Manjaro Linux |
x86_64 |