Installing metatensor#

Metatensor is available fro multiple programming languages, and how to install and use it will depend on the programming language you are using.

If you want to build metatensor from the source code you will need a Rust compiler in addition to any language specific compiler. You can install Rust using rustup or the package manager of your operating system.

Installing the Python library#

For building and using the Python package clone the repository using git and install metatensor using pip.

From source:

# Make sure you are using the latest version of pip
pip install --upgrade pip

git clone https://github.com/lab-cosmo/metatensor
cd metatensor
pip install .

# alternatively, the same thing in a single command
pip install git+https://github.com/lab-cosmo/metatensor

Metatensor is also provided as prebuilt wheel which avoids the intermediate step of building the package with a Rust compiler from the source code.

pip install --upgrade pip
pip install --extra-index-url https://luthaf.fr/temporary-wheels/ metatensor

Installing the C and C++ library#

This installs a C-compatible shared library that can also be called from C++, as well as CMake files that can be used with find_package(metatensor).

git clone https://github.com/lab-cosmo/metatensor
cd metatensor/metatensor-core
mkdir build && cd build
cmake ..
# configure cmake if needed
cmake --build . --target install

The build and installation can be configures with a few cmake options, using -D<OPTION>=<VALUE> on the cmake command line, or one of the cmake GUI (cmake-gui or ccmake). Here are the main configuration options:

Option	Description	Default
CMAKE_BUILD_TYPE	Type of build: debug or release	release
CMAKE_INSTALL_PREFIX	Prefix in which the library will be installed	`/usr/local`
INCLUDE_INSTALL_DIR	Path relative to `CMAKE_INSTALL_PREFIX` where the headers will be installed	`include`
LIB_INSTALL_DIR	Path relative to `CMAKE_INSTALL_PREFIX` where the shared library will be installed	`lib`
BUILD_SHARED_LIBS	Default to installing and using a shared library instead of a static one	ON
METATENSOR_INSTALL_BOTH_STATIC_SHARED	Install both the shared and static version of the library	ON

Using the Rust library#

Add the following to your project Cargo.toml

[dependencies]
metatensor = {git = "https://github.com/lab-cosmo/metatensor.git"}

Installing the TorchScript bindings#

For usage from Python#

Building from source:

# Make sure you are using the latest version of pip
pip install --upgrade pip

git clone https://github.com/lab-cosmo/metatensor
cd metatensor/python/metatensor-torch
pip install .

# alternatively, the same thing in a single command
pip install git+https://github.com/lab-cosmo/metatensor#subdirectory=python/metatensor-torch

For usage from C++#

git clone https://github.com/lab-cosmo/metatensor
cd metatensor/metatensor-torch
mkdir build && cd build
cmake ..
# configure cmake if needed
cmake --build . --target install

Compiling the TorchScript bindings requires you to manually install some of the dependencies:

the C++ part of PyTorch, which you can install on it’s own. You can also use the installation that comes with a Python installation by adding the output of the command below to CMAKE_PREFIX_PATH:
```
python -c "import torch; print(torch.utils.cmake_prefix_path)"
```
the C++ interface of metatensor

If any of these dependencies is not in a standard location, you should specify the installation directory when configuring cmake with CMAKE_PREFIX_PATH. Other useful configuration options are:

Option	Description	Default
CMAKE_BUILD_TYPE	Type of build: debug or release	release
CMAKE_INSTALL_PREFIX	Prefix in which the library will be installed	`/usr/local`
CMAKE_PREFIX_PATH	`;`-separated list of path where CMake will search for dependencies. This list should include the path to metatensor and torch