From f281de5a6a456bca9456469ed5fa159d4e439a9e Mon Sep 17 00:00:00 2001 From: Guillaume Fraux Date: Mon, 2 Sep 2024 16:46:01 +0200 Subject: [PATCH] List all engines with metatensor interface in the docs --- docs/src/atomistic/engines/ase.rst | 36 +++++ docs/src/atomistic/engines/index.rst | 57 ++++++++ docs/src/atomistic/engines/ipi.rst | 79 ++++++++++ docs/src/atomistic/engines/lammps.rst | 182 ++++++++++++++++++++++++ docs/src/atomistic/engines/plumed.rst | 36 +++++ docs/src/atomistic/index.rst | 9 ++ docs/src/atomistic/outputs/energy.rst | 28 ++++ docs/src/atomistic/outputs/features.rst | 22 +++ docs/src/installation.rst | 2 +- docs/static/images/logo-ase.png | Bin 0 -> 30890 bytes docs/static/images/logo-ipi.png | Bin 0 -> 27731 bytes docs/static/images/logo-lammps.png | Bin 0 -> 75882 bytes docs/static/images/logo-plumed.png | Bin 0 -> 45554 bytes 13 files changed, 450 insertions(+), 1 deletion(-) create mode 100644 docs/src/atomistic/engines/ase.rst create mode 100644 docs/src/atomistic/engines/index.rst create mode 100644 docs/src/atomistic/engines/ipi.rst create mode 100644 docs/src/atomistic/engines/lammps.rst create mode 100644 docs/src/atomistic/engines/plumed.rst create mode 100644 docs/static/images/logo-ase.png create mode 100644 docs/static/images/logo-ipi.png create mode 100644 docs/static/images/logo-lammps.png create mode 100644 docs/static/images/logo-plumed.png diff --git a/docs/src/atomistic/engines/ase.rst b/docs/src/atomistic/engines/ase.rst new file mode 100644 index 000000000..a9cb0dfae --- /dev/null +++ b/docs/src/atomistic/engines/ase.rst @@ -0,0 +1,36 @@ +.. _engine-ase: + +ASE +=== + +.. list-table:: + :header-rows: 1 + + * - Official website + - How is metatensor supported? + * - https://wiki.fysik.dtu.dk/ase/ + - As part of the ``metatensor-torch`` package + +Supported model outputs +^^^^^^^^^^^^^^^^^^^^^^^ + +.. py:currentmodule:: metatensor.torch.atomistic.ase_calculator + +- the :ref:`energy ` output is supported and fully integrated + with ASE calculator interface (i.e. :py:meth:`ase.Atoms.get_potential_energy`, + :py:meth:`ase.Atoms.get_forces`, …); +- arbitrary outputs can be computed for any :py:class:`ase.Atoms` using + :py:meth:`MetatensorCalculator.run_model`; + +How to install the code +^^^^^^^^^^^^^^^^^^^^^^^ + +The code is available in the ``metatensor-torch`` package, in the +:py:class:`metatensor.torch.atomistic.ase_calculator.MetatensorCalculator` +class. + +How to use the code +^^^^^^^^^^^^^^^^^^^ + +See the :ref:`corresponding tutorial `, and API +documentation of the :py:class:`MetatensorCalculator` class. diff --git a/docs/src/atomistic/engines/index.rst b/docs/src/atomistic/engines/index.rst new file mode 100644 index 000000000..3c24193ff --- /dev/null +++ b/docs/src/atomistic/engines/index.rst @@ -0,0 +1,57 @@ +.. _atomistic-models-engines: + +Simulation engines +================== + +These pages list the simulation engine able to use metatensor's atomistic models +capabilities, where to find the corresponding code if it is not part of the +official package, and how to use them. + +If you add support for another simulation software, please let us know so we can +add it here! + +.. note: please keep these in alphabetical order! + +.. grid:: 1 2 3 3 + + .. grid-item-card:: ASE + :link: engine-ase + :link-type: ref + + .. image:: /../static/images/logo-ase.png + :width: 120px + :align: center + + .. grid-item-card:: i-PI + :link: engine-ipi + :link-type: ref + + .. image:: /../static/images/logo-ipi.png + :width: 120px + :align: center + + .. grid-item-card:: LAMMPS + :link: engine-lammps + :link-type: ref + + .. image:: /../static/images/logo-lammps.png + :width: 120px + :align: center + + .. grid-item-card:: PLUMED + :link: engine-plumed + :link-type: ref + + .. image:: /../static/images/logo-plumed.png + :width: 120px + :align: center + + +.. toctree:: + :maxdepth: 1 + :hidden: + + ase + ipi + lammps + plumed diff --git a/docs/src/atomistic/engines/ipi.rst b/docs/src/atomistic/engines/ipi.rst new file mode 100644 index 000000000..78e10c83b --- /dev/null +++ b/docs/src/atomistic/engines/ipi.rst @@ -0,0 +1,79 @@ +.. _engine-ipi: + +i-PI +==== + +.. list-table:: + :header-rows: 1 + + * - Official website + - How is metatensor supported? + * - https://ipi-code.org/ + - In the official version + + +Supported model outputs +^^^^^^^^^^^^^^^^^^^^^^^ + +Only the :ref:`energy ` output is supported, and used to run path +integral simulations, incorporating quantum nuclear effects in the statistical +sampling. + +How to install the code +^^^^^^^^^^^^^^^^^^^^^^^ + +The metatensor interface is part of i-PI since version 3.0. Please refer to +`i-PI documentation`_ about how to install it. + +.. _i-PI documentation: https://ipi-code.org/i-pi/getting-started.html#installing-i-pi + +How to use the code +^^^^^^^^^^^^^^^^^^^ + +.. note:: + + Here we assume you already have an exported model that you want to use in your + simulations. Please see :ref:`this tutorial ` to + learn how to manually create and export a model; or use a tool like + `metatrain`_ to create a model based on existing architectures and your own + dataset. + + .. _metatrain: https://github.com/metatensor/metatrain + +The metatensor interface in i-PI provides a custom i-PI client that can be used +in combination with an i-PI server to run simulations. This client is managed +with the ``i-pi-driver-py`` command. + +.. code-block:: bash + + # minimal version + i-pi-driver-py -m metatensor -o template.xyz,model.pt + + # all possible options + i-pi-driver-py -m metatensor -o template.xyz,model.pt,device=cpu,extensions=path/to/extensions,check_consistency=False + +The minimal options to give to the ``metatensor`` client are the path to a +template structure for the simulated system (``template.xyz`` in the example +above) and the path to the metatensor model (``model.pt`` above). The template +structure must be a file that `ASE`_ can read. The code only uses it to get the +atomic types (assumed to be the atomic numbers) matching all particles in the +system. + +The following options can also be specified using ``key=value`` syntax: + +- **extensions**: the path to a folder containing TorchScript extensions. We + will try to load any extension the model requires from there first; +- **device**: torch device to use to execute the model. Typical values would be + ``cpu``, ``cuda``, ``cuda:2``, *etc.* By default, the code will find the best + device for the model that is available on the current computer; +- **check_consistency**: whether to run some additional internal checks. Set + this to ``True`` if you are seeing a strange behavior for a given model or + when developing a new model. + +.. seealso:: + + You can use ``i-pi-driver-py --help`` to get all the options for the Python + drivers. + + +.. _ASE: https://wiki.fysik.dtu.dk/ase/ase/io/io.html diff --git a/docs/src/atomistic/engines/lammps.rst b/docs/src/atomistic/engines/lammps.rst new file mode 100644 index 000000000..e60e2b802 --- /dev/null +++ b/docs/src/atomistic/engines/lammps.rst @@ -0,0 +1,182 @@ +.. _engine-lammps: + +LAMMPS +====== + +.. list-table:: + :header-rows: 1 + + * - Official website + - How is metatensor supported? + * - https://lammps.org + - In a separate `fork `_ + + +Supported model outputs +^^^^^^^^^^^^^^^^^^^^^^^ + +Only the :ref:`energy ` output is supported in LAMMPS, as a +custom ``pair_style``. This allows running molecular dynamics simulations with +interatomic potentials in metatensor format; distributing the simulation over +multiple nodes and potentially multiple GPUs. + +How to install the code +^^^^^^^^^^^^^^^^^^^^^^^ + +The code is available in a custom fork of LAMMPS, +https://github.com/metatensor/lammps. We recommend you use `LAMMPS' CMake build +system`_ to configure the build. + +To build metatensor-enabled LAMMPS, you'll need to provide the C++ version of +``libtorch``, either by installing PyTorch with a Python package manager +(``pip`` or ``conda``), or by downloading the right prebuilt version of the code +from https://pytorch.org/get-started/locally/. To build metatensor itself, you +will also need to install a Rust compiler and ``cargo`` installed, either with +`rustup`_ or the package manager of your operating system. + +First, you should run the following code in a bash (or bash-compatible) shell to +get the code on your system and to teach CMake where to find ``libtorch``: + +.. code-block:: bash + + # point this to the path where you extracted the C++ libtorch + TORCH_PREFIX= + # if you used Python to install torch, you can do this: + TORCH_PREFIX=$(python -c "import torch; print(torch.utils.cmake_prefix_path)") + + # patch a bug from torch's MKL detection + git clone https://github.com/metatensor/lammps lammps-metatensor + cd lammps-metatensor + ./src/ML-METATENSOR/patch-torch.sh "$TORCH_PREFIX" + +After what you can configure the build and compile the code: + +.. code-block:: bash + + mkdir build && cd build + + # you can add more options here to enable other packages. + cmake -DPKG_ML-METATENSOR=ON \ + -DLAMMPS_INSTALL_RPATH=ON \ + -DCMAKE_PREFIX_PATH="$TORCH_PREFIX" \ + ../cmake + + cmake --build . --parallel 4 # or `make -jX` + + # optionally install the code on your machine. You can also directly use + # the `lmp` binary in `lammps-metatensor/build/lmp` without installation + cmake --build . --target install # or `make install` + +.. _rustup: https://rustup.rs +.. _LAMMPS' CMake build system: https://docs.lammps.org/Build_cmake.html + + +How to use the code +^^^^^^^^^^^^^^^^^^^ + +.. note:: + + Here we assume you already have an exported model that you want to use in your + simulations. Please see :ref:`this tutorial ` to + learn how to manually create and export a model; or use a tool like + `metatrain`_ to create a model based on existing architectures and your own + dataset. + + .. _metatrain: https://github.com/metatensor/metatrain + +After building and optionally installing the code, you can now use ``pair_style +metatensor`` in your LAMMPS input files! Below is the reference documentation +for this pair style, following a similar structure to the official LAMMPS +documentation. + +.. code-block:: shell + + pair_style metatensor model_path ... keyword values ... + +* ``model_path`` = path to the file containing the exported metatensor model +* ``keyword`` = **device** or **extensions** or **check_consistency** + + .. parsed-literal:: + + **device** values = device_name + device_name = name of the Torch device to use for the calculations + **extensions** values = directory + directory = path to a directory containing TorchScript extensions as + shared libraries. If the model uses extensions, we will try to load + them from this directory first + **check_consistency** values = on or off + set this to on/off to enable/disable internal consistency checks, + verifying both the data passed by LAMMPS to the model, and the data + returned by the model to LAMMPS. + +Examples +-------- + +.. code-block:: shell + + pair_style metatensor exported-model.pt device cuda extensions /home/user/torch-extensions/ + pair_style metatensor soap-gap.pt check_consistency on + pair_coeff * * 6 8 1 + +Description +----------- + +Pair style ``metatensor`` provides access to models following :ref:`metatensor's +atomistic models ` interface; and enable using such models as +interatomic potentials to drive a LAMMPS simulation. The models can be fully +defined and trained by the user using Python code, or be existing pre-trained +models. The interface can be used with any type of machine learning model, as +long as the implementation of the model is compatible with TorchScript. + +The only required argument for ``pair_style metatensor`` is the path to the model +file, which should be an exported metatensor model. + +Optionally, users can define which torch ``device`` (e.g. cpu, cuda, cuda:0, +*etc.*) should be used to run the model. If this is not given, the code will run +on the best available device. If the model uses custom TorchScript operators +defined in a TorchScript extension, the shared library defining these extensions +will be searched in the ``extensions`` path, and loaded before trying to load +the model itself. Finally, ``check_consistency`` can be set to ``on`` or ``off`` +to enable (respectively disable) additional internal consistency checks in the +data being passed from LAMMPS to the model and back. + +A single ``pair_coeff`` command should be used with the ``metatensor`` style, +specifying the mapping from LAMMPS types to the atomic types the model can +handle. The first 2 arguments must be \* \* so as to span all LAMMPS atom types. +This is followed by a list of N arguments that specify the mapping of metatensor +atomic types to LAMMPS types, where N is the number of LAMMPS atom types. + +Sample input file +----------------- + +Below is a example input file that creates an FCC crystal of Nickel, and use a +metatensor model to run NPT simulations. + +.. code-block:: bash + + units metal + boundary p p p + + # create the simulation system without reading external data file + atom_style atomic + lattice fcc 3.6 + region box block 0 4 0 4 0 4 + create_box 1 box + create_atoms 1 box + + labelmap atom 1 Ni + mass Ni 58.693 + + # define the interaction style to use the model in the "nickel-model.pt" file + pair_style metatensor nickel-model.pt device cuda + pair_coeff * * 28 + + # simulation settings + timestep 0.001 # 1fs timestep + fix 1 all npt temp 243 243 $(100 * dt) iso 0 0 $(1000 * dt) drag 1.0 + + # output setup + thermo 10 + + # run the simulation for 10000 steps + run 10000 diff --git a/docs/src/atomistic/engines/plumed.rst b/docs/src/atomistic/engines/plumed.rst new file mode 100644 index 000000000..b64aa091f --- /dev/null +++ b/docs/src/atomistic/engines/plumed.rst @@ -0,0 +1,36 @@ +.. _engine-plumed: + +PLUMED +====== + + +.. list-table:: + :header-rows: 1 + + * - Official website + - How is metatensor supported? + * - https://www.plumed.org/ + - In the official (development) version + + +Supported model outputs +^^^^^^^^^^^^^^^^^^^^^^^ + +PLUMED supports the :ref:`features ` output, and can use it as +collective variables to perform advanced sampling such as metadynamics. +Additionally, it also supports a custom output named ``"plumed::cv"``, with the +same semantics and metadata structure as the :ref:`features ` +output. + +How to install the code +^^^^^^^^^^^^^^^^^^^^^^^ + +See the official `installation instruction`_ in PLUMED documentation. + +How to use the code +^^^^^^^^^^^^^^^^^^^ + +See the official `syntax reference`_ in PLUMED documentation. + +.. _installation instruction: https://www.plumed.org/doc-master/user-doc/html/_m_e_t_a_t_e_n_s_o_r_m_o_d.html +.. _syntax reference: https://www.plumed.org/doc-master/user-doc/html/_m_e_t_a_t_e_n_s_o_r.html diff --git a/docs/src/atomistic/index.rst b/docs/src/atomistic/index.rst index 81f27f65c..438c747e6 100644 --- a/docs/src/atomistic/index.rst +++ b/docs/src/atomistic/index.rst @@ -46,6 +46,14 @@ models, look into the (work in progress!) metatrain_ project instead. Learn how to define your own models using metatensor, and how to use these models to run simulation in various simulation engines. + .. grid-item-card:: TODO: ENGINES + :link: atomistic-models-engines + :link-type: ref + :columns: 12 12 6 6 + :margin: 0 3 0 0 + + TODO + .. grid-item-card:: 📋 Standard models outputs :link: atomistic-models-outputs :link-type: ref @@ -86,4 +94,5 @@ models, look into the (work in progress!) metatrain_ project instead. overview reference/index outputs/index + engines/index ../examples/atomistic/index diff --git a/docs/src/atomistic/outputs/energy.rst b/docs/src/atomistic/outputs/energy.rst index a52bf7a9d..56588f3eb 100644 --- a/docs/src/atomistic/outputs/energy.rst +++ b/docs/src/atomistic/outputs/energy.rst @@ -40,6 +40,34 @@ have the following metadata: - the energy must have a single property dimension named ``"energy"``, with a single entry set to ``0``. +The following simulation engines can use the ``"energy"`` output: + +.. grid:: 1 3 3 3 + + .. grid-item-card:: + :text-align: center + :padding: 1 + :link: engine-lammps + :link-type: ref + + LAMMPS + + .. grid-item-card:: + :text-align: center + :padding: 1 + :link: engine-ase + :link-type: ref + + ASE + + .. grid-item-card:: + :text-align: center + :padding: 1 + :link: engine-ipi + :link-type: ref + + i-PI + .. _energy-output-gradients: Energy gradients diff --git a/docs/src/atomistic/outputs/features.rst b/docs/src/atomistic/outputs/features.rst index f32205c7d..8671f52f5 100644 --- a/docs/src/atomistic/outputs/features.rst +++ b/docs/src/atomistic/outputs/features.rst @@ -53,6 +53,28 @@ in the model outputs, and must adhere to the following metadata: Features are typically handled without a unit, so the ``"unit"`` field of :py:func:`metatensor.torch.atomistic.ModelOutput` is mainly left empty. +The following simulation engines can use the ``"features"`` output: + +.. grid:: 1 3 3 3 + + .. grid-item-card:: + :text-align: center + :padding: 1 + :link: engine-plumed + :link-type: ref + + PLUMED + + .. grid-item-card:: + :text-align: center + :padding: 1 + :link: engine-ase + :link-type: ref + + .. py:currentmodule:: metatensor.torch.atomistic.ase_calculator.MetatensorCalculator + + ASE (using :py:meth:`run_model`) + Features gradients ------------------ diff --git a/docs/src/installation.rst b/docs/src/installation.rst index f42a117e2..f88f8e524 100644 --- a/docs/src/installation.rst +++ b/docs/src/installation.rst @@ -64,7 +64,7 @@ and use it will depend on the programming language you are using. `_, and download the corresponding ``metatensor-core-cxx`` file in the release assets. - You will also need to install a rust compiler and ``cargo`` either with + You will also need to install a Rust compiler and ``cargo`` either with `rustup`_ or the package manager of your operating system. 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