pylattis 0.3.0

A simple lattice/graph library

Lattis

A simple lattice/graph library

Main functions

• Access to information of lattice structure (sites, bonds, etc)
• Construct lattice from unitcell, span vector of supercell, and boundary conditions
• Construct lattice by adding sites and bonds one by one
• Reading and writing ALPS Lattice XML file

Prerequisites

For Rust

• Rust toolchain (rustc, cargo)

For C++

• C++-17 compiler
• CMake (>= 3.14)
• Eigen3
• Rust toolchain (rustc, cargo) for auto-building rust/lattis-ffi

For Python

• Python (>= 3.9)
• Rust toolchain (rustc, cargo)
• maturin
• NumPy

Rust workspace

The repository uses a Rust core under rust/ as the shared implementation base for the C++ and Python bindings and future Julia bindings.

When building C++ targets, CMake automatically builds rust/lattis-ffi with cargo if the required shared library is missing.

Rust targets are managed in the workspace under rust/:

• lattis: core model + XML parser/writer
• lattis-ffi: C ABI layer for C++ compatibility
• lattis-python: PyO3/maturin Python bindings

Build, test, and sample run

Rust

Build and run Rust tests:

cargo build
cargo test

The Python extension crate is a workspace member, but it is not a default member because PyO3 extension modules should be linked by maturin. Build it with the Python instructions below.

See docs/crates.io.md for crates.io release steps.

Run Rust samples:

cargo run -p lattis --example construct1
cargo run -p lattis --example construct2
cargo run -p lattis --example construct3
cargo run -p lattis --example construct4
cargo run -p lattis --example construct_xml
cargo run -p lattis --example ising

C++

Configure and build:

cmake -S . -B build
cmake --build build

Run C++ tests:

Enable tests at configure time, then run ctest:

cmake -S . -B build -DLATTIS_BUILD_TESTS=ON
cmake --build build
ctest --test-dir build --output-on-failure

Run C++ samples:

./build/example/construct1
./build/example/construct2
./build/example/construct3
./build/example/construct4
./build/example/construct_xml
./build/example/ising

Python

Create a virtual environment and install the Python extension in editable mode:

python3 -m venv .venv
.venv/bin/python -m pip install maturin numpy
.venv/bin/python -m maturin develop

From PyPI, the distribution name is pylattis and the import name is lattis:

python -m pip install pylattis

Run the Python tests:

.venv/bin/python -m unittest discover -s python/tests

Run the Python example:

.venv/bin/python python/examples/construct.py

See PyPI publishing notes for release-build and PyPI upload steps.

Minimal Python example:

import lattis

graph = lattis.graph.simple(2, 4)
print(graph.num_sites)
print(graph.coordinates().shape)

Workaround for MacOSX26.sdk

Use CMake presets to pin the SDK to MacOSX15.4.sdk:

cmake --preset macos-sdk154
cmake --build --preset macos-sdk154
ctest --preset macos-sdk154

Using Installed Package

Install into a prefix:

cmake --install build --prefix /path/to/prefix

CMake find_package(lattis)

Set CMAKE_PREFIX_PATH to the install prefix and use find_package:

cmake_minimum_required(VERSION 3.14)
project(lattis_consumer CXX)

find_package(lattis REQUIRED)

add_executable(app main.cpp)
target_link_libraries(app PRIVATE lattis::lattis)

Configure example:

cmake -S . -B build -DCMAKE_PREFIX_PATH=/path/to/prefix
cmake --build build

pkg-config

Set PKG_CONFIG_PATH and query compile/link flags:

export PKG_CONFIG_PATH=/path/to/prefix/lib/pkgconfig:$PKG_CONFIG_PATH
pkg-config --cflags --libs lattis

Compile example:

c++ -std=c++17 main.cpp $(pkg-config --cflags --libs lattis) -o app

Classes/types

• lattis::basis

  Helper class that contains the shape, i.e. the set of basis vectors, of the unit cell.

• lattis::unitcell

  Helper class that contains the structure, i.e. sites and bonds, of the unit cell.

• lattis::graph

  This class contains the structure of the whole lattice structure. It provides various information of sites (vertices) and bonds (edges) via the following member functions:

  member functions	description
  std::size_t dimension() const;	dimension of the lattice
  std::size_t num_sites() const;	total number of sites
  std::size_t site_type(std::size_t s) const;	type of site s
  const coordinate_t& coordinate(std::size_t s) const;	coordinate of site s
  std::size_t num_neighbors(std::size_t s) const;	number of neighboring sites of site s
  std::size_t neighbor(std::size_t s, std::size_t k) const;	k-th neighbor site of site s
  std::size_t neighbor_bond(std::size_t s, std::size_t k) const;	bond connecting site s and its k-th neighbor site
  std::size_t num_bonds() const;	total number of bonds
  int bond_type(std::size_t b) const;	type of bond s
  std::size_t source(std::size_t b) const;	start point (site) of bond b
  std::size_t target(std::size_t b) const;	end point (site) of bond b

How to construct lattices

Rust

• periodic chain lattice of 16 sites

  • simplest interface

    use lattis::Graph;
    
    let graph = Graph::simple(1, 16);
    

  • most generic interface

    use lattis::{Basis, BasisMatrix, Boundary, CoordinateVector, ExtentVector, Graph, OffsetVector, Unitcell};
    
    let basis = Basis::new(BasisMatrix::from_row_slice(1, 1, &[1.0]));
    let mut unitcell = Unitcell::new(1);
    unitcell.add_site(CoordinateVector::from_element(1, 0.0), 0);
    unitcell.add_bond(0, 0, OffsetVector::from_element(1, 1), 0);
    let extent = ExtentVector::from_element(1, 16);
    let boundary = vec![Boundary::Periodic; 1];
    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
    

• periodic square lattice of 4 x 4 sites

  • simplest interface

    use lattis::Graph;
    
    let graph = Graph::simple(2, 4);
    

  • most generic interface

    use lattis::{Basis, BasisMatrix, Boundary, CoordinateVector, ExtentVector, Graph, OffsetVector, Unitcell};
    
    let basis = Basis::new(BasisMatrix::from_row_slice(2, 2, &[1.0, 0.0, 0.0, 1.0]));
    let mut unitcell = Unitcell::new(2);
    unitcell.add_site(CoordinateVector::from_vec(vec![0.0, 0.0]), 0);
    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![1, 0]), 0);
    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![0, 1]), 0);
    let extent = ExtentVector::from_vec(vec![4, 4]);
    let boundary = vec![Boundary::Periodic; 2];
    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
    

  • reading basis and unitcell from XML file

    use lattis::{read_basis_from_file, read_unitcell_from_file, Boundary, ExtentVector, Graph};
    
    let file = "cxx/example/lattices.xml";
    let basis = read_basis_from_file(file, "square lattice")?;
    let cell = read_unitcell_from_file(file, "simple2d")?;
    let extent = ExtentVector::from_vec(vec![4, 4]);
    let boundary = vec![Boundary::Periodic; 2];
    let graph = Graph::from_basis_unitcell_extent(&basis, &cell, &extent, &boundary);
    

  • fully connected lattice of 10 sites

    use lattis::Graph;
    
    let graph = Graph::fully_connected(10);
    

C++

• periodic chain lattice of 16 sites

  • simplest interface

     lattis::graph lat = lattis::graph::simple(1, 16);
    

  • most generic interface

     lattis::basis_t bs(1, 1); bs << 1; // 1x1 matrix
     lattis::basis basis(bs);
     lattis::unitcell unitcell(1);
     unitcell.add_site(lattis::coordinate(0), 0);
     unitcell.add_bond(0, 0, lattis::offset(1), 0);
     lattis::span_t span(1, 1); span << 16; // 1x1 matrix
     std::vector<lattis::boundary_t> boundary(1, lattis::boundary_t::periodic);
     lattis::graph lat(basis, unitcell, span, boundary);
    

• periodic square lattice of 4 x 4 sites

  • simplest interface

     lattis::graph lat = lattis::graph::simple(2, 4);
    

  • most generic interface

     lattis::basis_t bs(2, 2); bs << 1, 0, 0, 1; // 2x2 matrix
     lattis::basis basis(bs);
     lattis::unitcell unitcell(2);
     unitcell.add_site(lattis::coordinate(0, 0), 0);
     unitcell.add_bond(0, 0, lattis::offset(1, 0), 0);
     unitcell.add_bond(0, 0, lattis::offset(0, 1), 0);
     lattis::span_t span(2, 2); span << 4, 0, 0, 4; // 2x2 matrix
     std::vector<lattis::boundary_t> boundary(2, lattis::boundary_t::periodic);
     lattis::graph lat(basis, unitcell, span, boundary);
    

  • reading basis and unitcell from XML file

      std::string file = "lattices.xml";
      lattis::basis bs;
      read_xml_file(file, "square lattice", bs);
      lattis::unitcell cell;
      read_xml_file(file, "simple2d", cell);
      lattis::graph lat(bs, cell, lattis::extent(4, 4));
    

  • fully connected lattice of 10 sites

    lattis::graph lat = lattis::graph::fully_connected(10);
    

Python

• periodic chain lattice of 16 sites

  • simplest interface

    import lattis
    
    graph = lattis.graph.simple(1, 16)
    

• periodic square lattice of 4 x 4 sites

  • simplest interface

    import lattis
    
    graph = lattis.graph.simple(2, 4)
    

  • most generic interface

    import lattis
    
    basis = lattis.Basis([[1.0, 0.0], [0.0, 1.0]])
    unitcell = lattis.Unitcell(2)
    unitcell.add_site([0.0, 0.0])
    unitcell.add_bond(0, 0, [1, 0])
    unitcell.add_bond(0, 0, [0, 1])
    graph = lattis.graph.from_basis_unitcell_extent(
        basis,
        unitcell,
        [4, 4],
        [lattis.Boundary.Periodic, lattis.Boundary.Periodic],
    )
    

  • reading basis and unitcell from XML file

    import lattis
    
    file = "cxx/example/lattices.xml"
    basis = lattis.read_basis_from_file(file, "square lattice")
    cell = lattis.read_unitcell_from_file(file, "simple2d")
    graph = lattis.graph.from_basis_unitcell_extent(
        basis,
        cell,
        [4, 4],
        [lattis.Boundary.Periodic, lattis.Boundary.Periodic],
    )
    

  • fully connected lattice of 10 sites

    import lattis
    
    graph = lattis.graph.fully_connected(10)