diff --git a/.github/workflows/ci_serve.yml b/.github/workflows/ci_serve.yml new file mode 100644 index 000000000..252467e03 --- /dev/null +++ b/.github/workflows/ci_serve.yml @@ -0,0 +1,45 @@ +name: Build and test serve mode +concurrency: + group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} + cancel-in-progress: true +on: [push, pull_request] + +env: + SCCACHE_GHA_ENABLED: "true" + +jobs: + build_serve: + runs-on: ${{ matrix.os }} + name: test (${{ matrix.os }}) + strategy: + fail-fast: false + matrix: + os: [ubuntu-22.04] + steps: + - uses: actions/checkout@v4 + - uses: prefix-dev/setup-pixi@v0.8.10 + with: + cache: true + cache-write: ${{ github.event_name == 'push' && github.ref_name == 'main' }} + activate-environment: true + environments: >- + serve + - name: Configure sccache + uses: actions/github-script@v7 + with: + script: | + core.exportVariable('ACTIONS_CACHE_URL', process.env.ACTIONS_CACHE_URL || ''); + core.exportVariable('ACTIONS_RUNTIME_TOKEN', process.env.ACTIONS_RUNTIME_TOKEN || ''); + - name: Build with serve mode + shell: pixi run bash -e {0} + run: | + meson setup bbdir \ + --prefix=$CONDA_PREFIX \ + --libdir=lib \ + -Dwith_serve=true \ + -Dwith_tests=true + meson compile -C bbdir + - name: Run serve mode tests + shell: pixi run bash -e {0} + run: | + meson test -C bbdir test_serve_spec diff --git a/client/CommandLine.cpp b/client/CommandLine.cpp index 1425e0af3..0a9923c9c 100644 --- a/client/CommandLine.cpp +++ b/client/CommandLine.cpp @@ -15,7 +15,12 @@ #include "Potential.h" #include "version.h" +#ifdef WITH_SERVE_MODE +#include "ServeMode.h" +#endif + #include +#include #include #include #include @@ -62,7 +67,28 @@ void commandLine(int argc, char **argv) { "t,tolerance", "Distance tolerance", cxxopts::value()->default_value("0.1"))( "p,potential", "The potential (e.g. qsc, lj, eam_al)", - cxxopts::value())("h,help", "Print usage"); + cxxopts::value()) +#ifdef WITH_SERVE_MODE + ("serve", + "Serve potential(s) over rgpot Cap'n Proto RPC. " + "Spec: 'potential:port' or 'pot1:port1,pot2:port2'", + cxxopts::value())( + "serve-host", "Host to bind RPC server(s) to", + cxxopts::value()->default_value("localhost"))( + "serve-port", "Port for single-potential serve mode (used with -p)", + cxxopts::value()->default_value("12345"))( + "replicas", "Number of replicated server instances (used with -p)", + cxxopts::value()->default_value("1"))( + "gateway", + "Run a single gateway port backed by N pool instances " + "(use with -p and --replicas)", + cxxopts::value()->default_value("false"))( + "config", + "Config file for potential parameters (INI format, " + "e.g. [Metatomic] model_path=model.pt)", + cxxopts::value()) +#endif + ("h,help", "Print usage"); try { auto result = options.parse(argc, argv); @@ -120,6 +146,68 @@ void commandLine(int argc, char **argv) { exit(2); } +#ifdef WITH_SERVE_MODE + // Load config file if provided (for potential-specific parameters + // like model_path, device, length_unit, etc.) + if (result.count("config")) { + auto config_path = result["config"].as(); + std::ifstream config_file(config_path); + if (!config_file.is_open()) { + std::cerr << "Cannot open config file: " << config_path << std::endl; + exit(2); + } + params.load(config_path); + } + + // Handle --serve mode (does not require a con file) + if (result.count("serve")) { + auto spec = result["serve"].as(); + auto endpoints = parseServeSpec(spec); + if (endpoints.empty()) { + std::cerr << "No valid serve endpoints in spec: " << spec << std::endl; + exit(2); + } + serveMultiple(endpoints, params); + exit(0); + } + + // Handle -p with serve flags (single potential serve mode) + if (pflag && !sflag && !mflag && !cflag && + (result.count("serve-port") || result.count("replicas") || + result.count("gateway"))) { + for (auto &ch : potential) { + ch = tolower(ch); + } + params.potential_options.potential = + magic_enum::enum_cast(potential, + magic_enum::case_insensitive) + .value_or(PotType::UNKNOWN); + auto host = result["serve-host"].as(); + auto port = result["serve-port"].as(); + auto reps = result["replicas"].as(); + bool gw = result["gateway"].as(); + + if (gw) { + serveGateway(params, host, port, reps); + } else if (reps > 1) { + serveReplicated(params, host, port, reps); + } else { + serveMode(params, host, port); + } + exit(0); + } + + // Config-driven serve (no -p or --serve, just --config with [Serve]) + if (!pflag && !sflag && !mflag && !cflag && result.count("config") && + !result.count("serve") && + (!params.serve_options.endpoints.empty() || + params.serve_options.gateway_port > 0 || + params.serve_options.replicas > 1)) { + serveFromConfig(params); + exit(0); + } +#endif + if (!cflag) { for (auto &ch : potential) { ch = tolower(ch); diff --git a/client/Parameters.cpp b/client/Parameters.cpp index c8e455f5f..afb581f61 100644 --- a/client/Parameters.cpp +++ b/client/Parameters.cpp @@ -459,6 +459,13 @@ Parameters::Parameters() { bgsd_options.grad2energy_convergence = 0.000001; bgsd_options.grad2force_convergence = 0.0001; + // [Serve] // + serve_options.host = "localhost"; + serve_options.port = 12345; + serve_options.replicas = 1; + serve_options.gateway_port = 0; + serve_options.endpoints = ""; + // [CatLearn] // // No reasonable default for catlearn_options.path catlearn_options.model = "gp"; @@ -884,6 +891,19 @@ int Parameters::load(FILE *file) { _variant.energy_uncertainty = ini.GetValue("Metatomic", "variant_energy_uncertainty", ""); } + // [Serve] + if (ini.FindKey("Serve") != -1) { + serve_options.host = ini.GetValue("Serve", "host", serve_options.host); + serve_options.port = static_cast( + ini.GetValueL("Serve", "port", serve_options.port)); + serve_options.replicas = static_cast( + ini.GetValueL("Serve", "replicas", serve_options.replicas)); + serve_options.gateway_port = static_cast( + ini.GetValueL("Serve", "gateway_port", serve_options.gateway_port)); + serve_options.endpoints = + ini.GetValue("Serve", "endpoints", serve_options.endpoints); + } + // GP_NEB only gp_surrogate_options.linear_path_always = ini.GetValueB("Surrogate", "gp_linear_path_always", diff --git a/client/Parameters.h b/client/Parameters.h index 07ac9971f..423a08bee 100644 --- a/client/Parameters.h +++ b/client/Parameters.h @@ -582,6 +582,15 @@ class Parameters { double grad2force_convergence; } bgsd_options; + // [Serve] // + struct serve_options_t { + string host; + uint16_t port; + size_t replicas; + uint16_t gateway_port; // 0 = disabled + string endpoints; // "pot:port,pot:host:port,..." spec string + } serve_options; + // [Debug] // struct debug_options_t { bool write_movies; diff --git a/client/ServeMode.cpp b/client/ServeMode.cpp new file mode 100644 index 000000000..e82e9e316 --- /dev/null +++ b/client/ServeMode.cpp @@ -0,0 +1,294 @@ +/* +** This file is part of eOn. +** +** SPDX-License-Identifier: BSD-3-Clause +** +** Copyright (c) 2010--present, eOn Development Team +** All rights reserved. +** +** Repo: +** https://github.com/TheochemUI/eOn +*/ + +/** + * @file ServeMode.cpp + * @brief Multi-model RPC serving for eOn potentials. + * + * Wraps any eOn Potential as a flat-array ForceCallback and serves it + * over Cap'n Proto RPC. Uses ForceCallback (std::function taking flat + * arrays) to completely avoid the AtomMatrix type collision between + * eOn's Eigen-based AtomMatrix and rgpot's custom AtomMatrix. + * + * This translation unit includes eOn's Potential.h. The Cap'n Proto server + * code is in ServeRpcServer.cpp (separate TU to avoid naming collision with + * the capnp-generated `Potential` interface). + */ + +#include "ServeMode.h" +#include "Potential.h" +#include "ServeRpcServer.h" + +#include +#include +#include +#include + +#include + +namespace { + +/// Create a ForceCallback that wraps an eOn Potential's force() method. +ForceCallback makeForceCallback(std::shared_ptr<::Potential> pot) { + return [pot = std::move(pot)](long nAtoms, const double *positions, + const int *atomicNrs, double *forces, + double *energy, const double *box) { + double variance = 0.0; + pot->force(nAtoms, positions, atomicNrs, forces, energy, &variance, box); + }; +} + +} // anonymous namespace + +// --------------------------------------------------------------------------- +// Single-model serve +// --------------------------------------------------------------------------- + +void serveMode(const Parameters ¶ms, const std::string &host, + uint16_t port) { + auto pot_type = params.potential_options.potential; + spdlog::info("Creating potential: {}", + std::string(magic_enum::enum_name(pot_type))); + + auto eon_pot = helper_functions::makePotential(params); + if (!eon_pot) { + spdlog::error("Failed to create potential of type {}", + std::string(magic_enum::enum_name(pot_type))); + return; + } + + auto callback = makeForceCallback(std::move(eon_pot)); + + // Blocks until killed (runs Cap'n Proto event loop) + startRpcServer(std::move(callback), host, port); +} + +// --------------------------------------------------------------------------- +// Multi-model concurrent serve +// --------------------------------------------------------------------------- + +void serveMultiple(const std::vector &endpoints, + const Parameters &base_params) { + if (endpoints.empty()) { + spdlog::error("No serve endpoints specified"); + return; + } + + // Single endpoint: run in the main thread (no extra overhead) + if (endpoints.size() == 1) { + auto params = base_params; + params.potential_options.potential = endpoints[0].potential; + serveMode(params, endpoints[0].host, endpoints[0].port); + return; + } + + // Multiple endpoints: one thread per server + spdlog::info("Starting {} concurrent RPC servers", endpoints.size()); + + std::vector threads; + threads.reserve(endpoints.size()); + + for (const auto &ep : endpoints) { + threads.emplace_back([&base_params, ep]() { + auto params = base_params; + params.potential_options.potential = ep.potential; + auto pot_name = std::string(magic_enum::enum_name(ep.potential)); + + spdlog::info("[{}:{}] Creating potential: {}", ep.host, ep.port, + pot_name); + + auto eon_pot = helper_functions::makePotential(params); + if (!eon_pot) { + spdlog::error("[{}:{}] Failed to create potential {}", ep.host, ep.port, + pot_name); + return; + } + + auto callback = makeForceCallback(std::move(eon_pot)); + startRpcServer(std::move(callback), ep.host, ep.port); + }); + } + + // Wait for all threads (they block until killed) + for (auto &t : threads) { + if (t.joinable()) { + t.join(); + } + } +} + +// --------------------------------------------------------------------------- +// Replicated serve: N copies of same potential on sequential ports +// --------------------------------------------------------------------------- + +void serveReplicated(const Parameters ¶ms, const std::string &host, + uint16_t base_port, size_t replicas) { + if (replicas == 0) { + spdlog::error("Replicas must be >= 1"); + return; + } + if (replicas == 1) { + serveMode(params, host, base_port); + return; + } + + spdlog::info("Starting {} replicated servers on ports {}-{}", replicas, + base_port, base_port + replicas - 1); + + std::vector threads; + threads.reserve(replicas); + + for (size_t i = 0; i < replicas; ++i) { + uint16_t port = static_cast(base_port + i); + threads.emplace_back( + [¶ms, &host, port]() { serveMode(params, host, port); }); + } + + for (auto &t : threads) { + if (t.joinable()) { + t.join(); + } + } +} + +// --------------------------------------------------------------------------- +// Gateway serve: single port backed by a pool of potential instances +// --------------------------------------------------------------------------- + +void serveGateway(const Parameters ¶ms, const std::string &host, + uint16_t port, size_t pool_size) { + if (pool_size == 0) { + spdlog::error("Pool size must be >= 1"); + return; + } + + auto pot_type = params.potential_options.potential; + spdlog::info("Creating pool of {} {} instances for gateway on {}:{}", + pool_size, std::string(magic_enum::enum_name(pot_type)), host, + port); + + std::vector pool; + pool.reserve(pool_size); + + for (size_t i = 0; i < pool_size; ++i) { + auto eon_pot = helper_functions::makePotential(params); + if (!eon_pot) { + spdlog::error("Failed to create potential instance {}/{}", i + 1, + pool_size); + return; + } + pool.push_back(makeForceCallback(std::move(eon_pot))); + } + + spdlog::info("Pool ready, starting gateway server"); + startPooledRpcServer(std::move(pool), host, port); +} + +// --------------------------------------------------------------------------- +// Config-driven dispatch +// --------------------------------------------------------------------------- + +void serveFromConfig(const Parameters ¶ms) { + const auto &opts = params.serve_options; + + // Multi-model endpoints take priority + if (!opts.endpoints.empty()) { + auto endpoints = parseServeSpec(opts.endpoints); + if (endpoints.empty()) { + spdlog::error("No valid endpoints in spec: {}", opts.endpoints); + return; + } + serveMultiple(endpoints, params); + return; + } + + // Gateway mode + if (opts.gateway_port > 0) { + size_t pool = (opts.replicas > 0) ? opts.replicas : 1; + serveGateway(params, opts.host, opts.gateway_port, pool); + return; + } + + // Replicated mode (default) + serveReplicated(params, opts.host, opts.port, opts.replicas); +} + +// --------------------------------------------------------------------------- +// Spec parser: "pot:port,pot:host:port,..." +// --------------------------------------------------------------------------- + +std::vector parseServeSpec(const std::string &spec) { + std::vector endpoints; + std::istringstream stream(spec); + std::string token; + + while (std::getline(stream, token, ',')) { + // Trim whitespace + token.erase(0, token.find_first_not_of(" \t")); + token.erase(token.find_last_not_of(" \t") + 1); + if (token.empty()) + continue; + + // Parse "potential:port" or "potential:host:port" + size_t first_colon = token.find(':'); + if (first_colon == std::string::npos) { + spdlog::error("Invalid serve spec '{}': expected 'potential:port'", + token); + continue; + } + + std::string pot_str = token.substr(0, first_colon); + std::string rest = token.substr(first_colon + 1); + + // Trim parts after colon split + pot_str.erase(0, pot_str.find_first_not_of(" \t")); + pot_str.erase(pot_str.find_last_not_of(" \t") + 1); + rest.erase(0, rest.find_first_not_of(" \t")); + rest.erase(rest.find_last_not_of(" \t") + 1); + + // Lowercase the potential name + std::transform(pot_str.begin(), pot_str.end(), pot_str.begin(), ::tolower); + + ServeEndpoint ep; + ep.potential = + magic_enum::enum_cast(pot_str, magic_enum::case_insensitive) + .value_or(PotType::UNKNOWN); + + if (ep.potential == PotType::UNKNOWN) { + spdlog::error("Unknown potential type '{}'", pot_str); + continue; + } + + size_t second_colon = rest.find(':'); + if (second_colon != std::string::npos) { + // "host:port" format + ep.host = rest.substr(0, second_colon); + ep.host.erase(0, ep.host.find_first_not_of(" \t")); + ep.host.erase(ep.host.find_last_not_of(" \t") + 1); + std::string port_str = rest.substr(second_colon + 1); + port_str.erase(0, port_str.find_first_not_of(" \t")); + port_str.erase(port_str.find_last_not_of(" \t") + 1); + ep.port = static_cast(std::stoi(port_str)); + } else { + // "port" only + ep.host = "localhost"; + ep.port = static_cast(std::stoi(rest)); + } + + spdlog::info("Parsed endpoint: {} on {}:{}", + std::string(magic_enum::enum_name(ep.potential)), ep.host, + ep.port); + endpoints.push_back(ep); + } + + return endpoints; +} diff --git a/client/ServeMode.h b/client/ServeMode.h new file mode 100644 index 000000000..8a4ca1af7 --- /dev/null +++ b/client/ServeMode.h @@ -0,0 +1,112 @@ +/* +** This file is part of eOn. +** +** SPDX-License-Identifier: BSD-3-Clause +** +** Copyright (c) 2010--present, eOn Development Team +** All rights reserved. +** +** Repo: +** https://github.com/TheochemUI/eOn +*/ +#pragma once + +#include "Parameters.h" +#include +#include +#include + +/** + * @brief Configuration for a single serve endpoint. + * + * Maps a potential type to a host:port pair. Multiple endpoints can be + * served concurrently, each in its own thread with its own potential instance. + */ +struct ServeEndpoint { + PotType potential; + std::string host; + uint16_t port; +}; + +/** + * @brief Start a single rgpot-compatible Cap'n Proto RPC server. + * + * Wraps eOn's Potential::force() as an rgpot PotentialBase and serves it + * over Cap'n Proto RPC. Blocks until the server is killed. + * + * @param params The eOn parameters (potential_options.potential must be set). + * @param host The hostname to listen on (e.g., "localhost" or "*"). + * @param port The TCP port to listen on. + */ +void serveMode(const Parameters ¶ms, const std::string &host, + uint16_t port); + +/** + * @brief Serve multiple potentials concurrently on different ports. + * + * Each endpoint gets its own thread, its own potential instance, and its own + * Cap'n Proto event loop. All threads block until SIGINT/SIGTERM. + * + * @param endpoints List of {potential, host, port} configurations. + * @param params Base eOn parameters (potential type is overridden per + * endpoint). + */ +void serveMultiple(const std::vector &endpoints, + const Parameters ¶ms); + +/** + * @brief Serve N replicas of the same potential across sequential ports. + * + * Starts `replicas` threads, each serving the same potential type on + * ports base_port, base_port+1, ..., base_port+replicas-1. + * + * @param params The eOn parameters (potential_options.potential must be + * set). + * @param host The hostname to listen on. + * @param base_port The first port; replicas use base_port+0 .. base_port+N-1. + * @param replicas Number of concurrent server instances. + */ +void serveReplicated(const Parameters ¶ms, const std::string &host, + uint16_t base_port, size_t replicas); + +/** + * @brief Start a gateway server backed by a pool of potential instances. + * + * Creates `pool_size` instances of the configured potential and serves them + * behind a single gateway port. Incoming requests are dispatched round-robin + * across the pool. This gives clients a single endpoint while spreading load. + * + * @param params The eOn parameters (potential_options.potential must be + * set). + * @param host The hostname to listen on. + * @param port The gateway port. + * @param pool_size Number of potential instances in the pool. + */ +void serveGateway(const Parameters ¶ms, const std::string &host, + uint16_t port, size_t pool_size); + +/** + * @brief Start serve mode from config-file parameters. + * + * Reads serve_options from params and dispatches to the appropriate mode: + * - If endpoints is set, uses multi-model serve (serveMultiple). + * - If gateway_port > 0, uses gateway mode (serveGateway). + * - Otherwise, uses replicated mode (serveReplicated). + * + * @param params The eOn parameters with serve_options populated. + */ +void serveFromConfig(const Parameters ¶ms); + +/** + * @brief Parse a serve configuration string into endpoints. + * + * Accepts comma-separated entries of the form "potential:port" or + * "potential:host:port". Examples: + * "lj:12345" + * "metatomic:12345,lj:12346" + * "metatomic:0.0.0.0:12345" + * + * @param spec The comma-separated endpoint specification. + * @return A vector of ServeEndpoint structs. + */ +std::vector parseServeSpec(const std::string &spec); diff --git a/client/ServeRpcServer.cpp b/client/ServeRpcServer.cpp new file mode 100644 index 000000000..0d97558e8 --- /dev/null +++ b/client/ServeRpcServer.cpp @@ -0,0 +1,195 @@ +/* +** This file is part of eOn. +** +** SPDX-License-Identifier: BSD-3-Clause +** +** Copyright (c) 2010--present, eOn Development Team +** All rights reserved. +** +** Repo: +** https://github.com/TheochemUI/eOn +*/ + +/** + * @file ServeRpcServer.cpp + * @brief Cap'n Proto RPC server using flat-array force callbacks. + * + * This translation unit does NOT include eOn's Potential.h to avoid naming + * collision with the capnp-generated `Potential` interface class. + * + * Uses a ForceCallback (std::function taking flat arrays) instead of + * rgpot::PotentialBase to avoid the AtomMatrix type collision between + * eOn's Eigen-based AtomMatrix and rgpot's custom AtomMatrix. + */ + +#include "ServeRpcServer.h" + +#include +#include +#include +#include +#include + +// Cap'n Proto generated header (from Potentials.capnp). +// This defines `class Potential` -- which collides with eOn's Potential class, +// hence the separate translation unit. +#include "Potentials.capnp.h" + +namespace { + +/** + * @class CallbackPotImpl + * @brief Cap'n Proto RPC server wrapping a flat-array ForceCallback. + * + * Receives ForceInput over RPC, extracts flat arrays, calls the callback, + * and returns PotentialResult. + */ +class CallbackPotImpl final : public Potential::Server { +public: + explicit CallbackPotImpl(ForceCallback cb) + : m_callback(std::move(cb)) {} + + kj::Promise calculate(CalculateContext context) override { + auto fip = context.getParams().getFip(); + const size_t numAtoms = fip.getPos().size() / 3; + + KJ_REQUIRE(fip.getAtmnrs().size() == numAtoms, "AtomNumbers size mismatch"); + + // Extract flat arrays from capnp + std::vector positions(numAtoms * 3); + auto capnpPos = fip.getPos(); + for (size_t i = 0; i < numAtoms * 3; ++i) { + positions[i] = capnpPos[i]; + } + + std::vector atomicNrs(numAtoms); + auto capnpAtmnrs = fip.getAtmnrs(); + for (size_t i = 0; i < numAtoms; ++i) { + atomicNrs[i] = capnpAtmnrs[i]; + } + + double box[9] = {}; + auto capnpBox = fip.getBox(); + for (size_t i = 0; i < 9 && i < capnpBox.size(); ++i) { + box[i] = capnpBox[i]; + } + + // Call the force callback + std::vector forces(numAtoms * 3, 0.0); + double energy = 0.0; + m_callback(static_cast(numAtoms), positions.data(), atomicNrs.data(), + forces.data(), &energy, box); + + // Serialize result back to capnp + auto result = context.getResults(); + auto pres = result.initResult(); + pres.setEnergy(energy); + + auto forcesList = pres.initForces(numAtoms * 3); + for (size_t i = 0; i < numAtoms * 3; ++i) { + forcesList.set(i, forces[i]); + } + + return kj::READY_NOW; + } + +private: + ForceCallback m_callback; +}; + +} // anonymous namespace + +void startRpcServer(ForceCallback callback, const std::string &host, + uint16_t port) { + spdlog::info("Starting Cap'n Proto RPC server on {}:{}", host, port); + + capnp::EzRpcServer server(kj::heap(std::move(callback)), + host, port); + + auto &waitScope = server.getWaitScope(); + spdlog::info("Server ready on port {}. Ctrl+C to stop.", port); + kj::NEVER_DONE.wait(waitScope); +} + +// --------------------------------------------------------------------------- +// Pooled (round-robin gateway) server +// --------------------------------------------------------------------------- + +namespace { + +/** + * @class PooledCallbackPotImpl + * @brief Cap'n Proto RPC server dispatching across a pool of callbacks. + */ +class PooledCallbackPotImpl final : public Potential::Server { +public: + explicit PooledCallbackPotImpl(std::vector pool) + : m_pool(std::move(pool)), + m_mutexes(m_pool.size()), + m_next(0) {} + + kj::Promise calculate(CalculateContext context) override { + size_t idx = m_next.fetch_add(1, std::memory_order_relaxed) % m_pool.size(); + + auto fip = context.getParams().getFip(); + const size_t numAtoms = fip.getPos().size() / 3; + + KJ_REQUIRE(fip.getAtmnrs().size() == numAtoms, "AtomNumbers size mismatch"); + + std::vector positions(numAtoms * 3); + auto capnpPos = fip.getPos(); + for (size_t i = 0; i < numAtoms * 3; ++i) { + positions[i] = capnpPos[i]; + } + + std::vector atomicNrs(numAtoms); + auto capnpAtmnrs = fip.getAtmnrs(); + for (size_t i = 0; i < numAtoms; ++i) { + atomicNrs[i] = capnpAtmnrs[i]; + } + + double box[9] = {}; + auto capnpBox = fip.getBox(); + for (size_t i = 0; i < 9 && i < capnpBox.size(); ++i) { + box[i] = capnpBox[i]; + } + + std::vector forces(numAtoms * 3, 0.0); + double energy = 0.0; + + std::lock_guard lock(m_mutexes[idx]); + m_pool[idx](static_cast(numAtoms), positions.data(), atomicNrs.data(), + forces.data(), &energy, box); + + auto result = context.getResults(); + auto pres = result.initResult(); + pres.setEnergy(energy); + + auto forcesList = pres.initForces(numAtoms * 3); + for (size_t i = 0; i < numAtoms * 3; ++i) { + forcesList.set(i, forces[i]); + } + + return kj::READY_NOW; + } + +private: + std::vector m_pool; + std::vector m_mutexes; + std::atomic m_next; +}; + +} // anonymous namespace + +void startPooledRpcServer(std::vector pool, + const std::string &host, uint16_t port) { + spdlog::info("Starting pooled RPC gateway on {}:{} with {} instances", host, + port, pool.size()); + + capnp::EzRpcServer server(kj::heap(std::move(pool)), + host, port); + + auto &waitScope = server.getWaitScope(); + spdlog::info("Gateway ready on port {}. Ctrl+C to stop.", port); + kj::NEVER_DONE.wait(waitScope); +} diff --git a/client/ServeRpcServer.h b/client/ServeRpcServer.h new file mode 100644 index 000000000..83e0ee0d4 --- /dev/null +++ b/client/ServeRpcServer.h @@ -0,0 +1,60 @@ +/* +** This file is part of eOn. +** +** SPDX-License-Identifier: BSD-3-Clause +** +** Copyright (c) 2010--present, eOn Development Team +** All rights reserved. +** +** Repo: +** https://github.com/TheochemUI/eOn +*/ +#pragma once + +#include +#include +#include +#include +#include + +/** + * @brief Callback type for potential energy/force evaluation. + * + * Flat-array interface that avoids any AtomMatrix type dependency, + * preventing collisions between eOn's Eigen-based AtomMatrix and + * rgpot's custom AtomMatrix. + * + * @param nAtoms Number of atoms. + * @param positions Flat array [x1,y1,z1, x2,y2,z2, ...] (nAtoms*3). + * @param atomicNrs Atomic numbers [Z1, Z2, ...] (nAtoms). + * @param forces Output forces [Fx1,Fy1,Fz1, ...] (nAtoms*3). + * @param energy Output energy (single double). + * @param box Simulation cell flat 3x3 row-major (9 doubles). + */ +using ForceCallback = std::function; + +/** + * @brief Start a blocking Cap'n Proto RPC server using a force callback. + * + * Defined in a separate translation unit to avoid naming collision between + * eOn's `class Potential` and the capnp-generated `Potential` interface. + * + * @param callback Force evaluation function. + * @param host The hostname to listen on. + * @param port The TCP port to listen on. + */ +void startRpcServer(ForceCallback callback, const std::string &host, + uint16_t port); + +/** + * @brief Start a blocking Cap'n Proto RPC server backed by a pool of + * force callbacks dispatched round-robin. + * + * @param pool Vector of force callbacks (one per pool instance). + * @param host The hostname to listen on. + * @param port The TCP port to listen on. + */ +void startPooledRpcServer(std::vector pool, + const std::string &host, uint16_t port); diff --git a/client/gtests/ServeSpecParseTest.cpp b/client/gtests/ServeSpecParseTest.cpp new file mode 100644 index 000000000..28a650a75 --- /dev/null +++ b/client/gtests/ServeSpecParseTest.cpp @@ -0,0 +1,87 @@ +/* +** This file is part of eOn. +** +** SPDX-License-Identifier: BSD-3-Clause +** +** Copyright (c) 2010--present, eOn Development Team +** All rights reserved. +** +** Repo: +** https://github.com/TheochemUI/eOn +*/ +#include "ServeMode.h" +#include "catch2/catch_amalgamated.hpp" + +TEST_CASE("parseServeSpec single endpoint", "[serve]") { + auto eps = parseServeSpec("lj:12345"); + REQUIRE(eps.size() == 1); + CHECK(eps[0].potential == PotType::LJ); + CHECK(eps[0].host == "localhost"); + CHECK(eps[0].port == 12345); +} + +TEST_CASE("parseServeSpec multiple endpoints", "[serve]") { + auto eps = parseServeSpec("lj:12345,eam_al:12346"); + REQUIRE(eps.size() == 2); + CHECK(eps[0].potential == PotType::LJ); + CHECK(eps[0].port == 12345); + CHECK(eps[1].potential == PotType::EAM_AL); + CHECK(eps[1].port == 12346); +} + +TEST_CASE("parseServeSpec with host", "[serve]") { + auto eps = parseServeSpec("lj:0.0.0.0:9999"); + REQUIRE(eps.size() == 1); + CHECK(eps[0].potential == PotType::LJ); + CHECK(eps[0].host == "0.0.0.0"); + CHECK(eps[0].port == 9999); +} + +TEST_CASE("parseServeSpec mixed format", "[serve]") { + auto eps = parseServeSpec("lj:12345, eam_al:0.0.0.0:12346"); + REQUIRE(eps.size() == 2); + CHECK(eps[0].potential == PotType::LJ); + CHECK(eps[0].host == "localhost"); + CHECK(eps[0].port == 12345); + CHECK(eps[1].potential == PotType::EAM_AL); + CHECK(eps[1].host == "0.0.0.0"); + CHECK(eps[1].port == 12346); +} + +TEST_CASE("parseServeSpec unknown potential is skipped", "[serve]") { + auto eps = parseServeSpec("nonexistent:12345"); + CHECK(eps.empty()); +} + +TEST_CASE("parseServeSpec empty spec", "[serve]") { + auto eps = parseServeSpec(""); + CHECK(eps.empty()); +} + +TEST_CASE("parseServeSpec whitespace handling", "[serve]") { + auto eps = parseServeSpec(" lj : 12345 , eam_al : 12346 "); + // "lj " will be trimmed, ": 12345" -- the port parsing needs the colon + // The actual parsing trims the token but the colon position is found first. + // " lj : 12345 " -> trimmed -> "lj : 12345" + // first_colon at 2, pot_str="lj", rest=" 12345" + // Since port is " 12345", stoi skips leading whitespace. + REQUIRE(eps.size() == 2); + CHECK(eps[0].potential == PotType::LJ); + CHECK(eps[0].port == 12345); +} + +TEST_CASE("parseServeSpec case insensitive", "[serve]") { + auto eps = parseServeSpec("LJ:12345"); + REQUIRE(eps.size() == 1); + CHECK(eps[0].potential == PotType::LJ); +} + +TEST_CASE("ServeEndpoint struct members", "[serve]") { + ServeEndpoint ep; + ep.potential = PotType::LJ; + ep.host = "localhost"; + ep.port = 12345; + CHECK(ep.potential == PotType::LJ); + CHECK(ep.host == "localhost"); + CHECK(ep.port == 12345); +} diff --git a/client/meson.build b/client/meson.build index 7add45443..c9d236c7b 100644 --- a/client/meson.build +++ b/client/meson.build @@ -561,6 +561,25 @@ if get_option('with_metatomic') _args += ['-DWITH_METATOMIC'] endif +if get_option('with_serve') + # rgpot-compatible RPC serve mode: wraps any eOn potential and serves it + # over Cap'n Proto RPC using the rgpot Potentials.capnp schema. + # Only links capnp-rpc and the generated schema (ptlrpc); does NOT link + # rgpot types to avoid the AtomMatrix name collision with eOn's Eigen.h. + serve_capnp_dep = dependency('capnp-rpc', required: true) + rgpot_serve_opts = { + 'with_rpc_client_only': true, + 'pure_lib': true, + 'with_tests': false, + 'with_examples': false, + } + rgpot_proj = subproject('rgpot', default_options: rgpot_serve_opts) + ptlrpc_dep = rgpot_proj.get_variable('ptlrpc_dep') + _args += ['-DWITH_SERVE_MODE'] + eonclib_sources += ['ServeMode.cpp', 'ServeRpcServer.cpp'] + _deps += [serve_capnp_dep, ptlrpc_dep] +endif + _linkto += potentials # --------------------- Library @@ -649,6 +668,9 @@ if get_option('with_tests') test_array += [['test_xtb', 'XTBTest.cpp', 'sulfolene']] test_array += [['test_cineb_xtb', 'CINEBXTBTest.cpp', 'cineb_xtb']] endif + if get_option('with_serve') + test_array += [['test_serve_spec', 'ServeSpecParseTest.cpp', '']] + endif foreach test : test_array test( test.get(0), diff --git a/docs/newsfragments/316.added.md b/docs/newsfragments/316.added.md new file mode 100644 index 000000000..56a4e410d --- /dev/null +++ b/docs/newsfragments/316.added.md @@ -0,0 +1,6 @@ +Add `eonclient --serve` mode that wraps any eOn potential as an +rgpot-compatible RPC server over Cap'n Proto. Supports four serving modes: +single-potential (`--serve-port`), multi-model (`--serve "lj:12345,eam_al:12346"`), +replicated (`--replicas N` on sequential ports), and gateway (single port with +round-robin pool via `--gateway`). All options are also available through a +`[Serve]` INI config section. Requires `-Dwith_serve=true` at build time. diff --git a/docs/newsfragments/316.dev.md b/docs/newsfragments/316.dev.md new file mode 100644 index 000000000..182d51dc4 --- /dev/null +++ b/docs/newsfragments/316.dev.md @@ -0,0 +1,2 @@ +Add rgpot subproject wrap, `with_serve` meson option, `serve` pixi environment, +CI workflow for serve mode builds, and Catch2 unit tests for serve spec parsing. diff --git a/docs/newsfragments/316.fixed.md b/docs/newsfragments/316.fixed.md new file mode 100644 index 000000000..ee2946a48 --- /dev/null +++ b/docs/newsfragments/316.fixed.md @@ -0,0 +1,5 @@ +Fixed serve mode segfault caused by `AtomMatrix` type collision between eOn's +Eigen-based type and rgpot's custom type. Replaced the `rgpot::PotentialBase` +virtual interface with a flat-array `ForceCallback`, eliminating the name +collision entirely. The serve code now only links the capnp schema dependency +(`ptlrpc_dep`) from rgpot, not the full library. diff --git a/docs/source/tutorials/dict_config.md b/docs/source/tutorials/dict_config.md new file mode 100644 index 000000000..607c35a15 --- /dev/null +++ b/docs/source/tutorials/dict_config.md @@ -0,0 +1,252 @@ +--- +myst: + html_meta: + "description": "Tutorial on using Python dictionaries to generate eOn configuration files programmatically, as an alternative to hand-written config.ini files." + "keywords": "eOn dictionary config, Python configuration, write_eon_config, rgpycrumbs, programmatic setup" +--- + +# Dictionary-Style Configuration + +eOn reads its parameters from a `config.ini` file in INI format. While writing +these files by hand works well for one-off runs, programmatic workflows benefit +from generating the configuration from Python dictionaries. The +{func}`~rgpycrumbs.eon.helpers.write_eon_config` function in +[rgpycrumbs](https://github.com/HaoZeke/rgpycrumbs) handles this conversion. + +All configuration options are documented in {mod}`eon.schema`, which is the +single source of truth for parameter names, types, defaults, and allowed values. +The user guide pages (e.g. {doc}`/user_guide/main`, {doc}`/user_guide/neb`) +render these Pydantic models directly. + +## Installation + +`rgpycrumbs` is available on PyPI: + +```bash +pip install rgpycrumbs +# or +uv add rgpycrumbs +``` + +## Basic Usage + +A dictionary maps INI section names to their key-value pairs. The section names +match the headers in `config.ini` (and the headings in the user guide). For +example, an AKMC run on a Pt heptamer: + +```python +from pathlib import Path +from rgpycrumbs.eon.helpers import write_eon_config + +settings = { + "Main": { + "job": "akmc", + "temperature": 300, + }, + "Potential": { + "potential": "morse_pt", + }, + "Optimizer": { + "converged_force": 0.001, + "max_iterations": 1000, + }, + "AKMC": { + "confidence": 0.95, + }, + "Process Search": { + "minimize_first": True, + }, + "Communicator": { + "type": "local", + "number_of_CPUs": 2, + "num_jobs": 2, + }, + "Saddle Search": { + "displace_least_coordinated_weight": 1.0, + "displace_radius": 3.3, + "displace_magnitude": 0.1, + "min_mode_method": "dimer", + "max_energy": 10.0, + }, +} + +write_eon_config(Path("."), settings) +``` + +This writes a `config.ini` in the current directory. You can then run +`python -m eon.server` (or `eonclient` directly) as usual. + +```{tip} +Pass a directory path and `write_eon_config` creates `config.ini` inside it. +Pass a full file path to control the output name. +``` + +## Why Dictionaries? + +Compared to editing INI files by hand, the dictionary approach provides: + +- **Reproducibility**: the script *is* the configuration, checked into version + control alongside the structure files. +- **Parameterization**: loop over temperatures, spring constants, or image + counts without duplicating INI files. +- **Validation reference**: option names and types are defined in + {mod}`eon.schema`. Typos that would silently fall back to defaults in an INI + file become obvious when compared against the schema documentation. +- **Notebook integration**: generate and run eOn configurations within Jupyter + notebooks. The + [atomistic cookbook](https://atomistic-cookbook.org/examples/eon-pet-neb/eon-pet-neb.html) + has a worked NEB example using this approach. + +## Examples by Job Type + +Each example directory under `examples/` now contains both a `config.ini` and +a Python equivalent (`run_*.py`). The scripts are self-contained and can be +executed with: + +```bash +cd examples/akmc-pt +python run_akmc_pt.py # generates config.ini +python -m eon.server # runs the simulation +``` + +### AKMC + +:::::{tab-set} + +::::{tab-item} Dictionary (Python) +```{literalinclude} ../../../examples/akmc-pt/run_akmc_pt.py +:language: python +``` +:::: + +::::{tab-item} INI +```{literalinclude} ../../../examples/akmc-pt/config.ini +:language: ini +``` +:::: + +::::: + +### NEB + +:::::{tab-set} + +::::{tab-item} Dictionary (Python) +```{literalinclude} ../../../examples/neb-al/run_neb_al.py +:language: python +``` +:::: + +::::{tab-item} INI +```{literalinclude} ../../../examples/neb-al/config.ini +:language: ini +``` +:::: + +::::: + +For advanced NEB options (climbing image, energy-weighted springs, IDPP +initialization, off-path CI with MMF), see +`examples/neb-al/run_neb_advanced.py`. + +### Basin Hopping + +:::::{tab-set} + +::::{tab-item} Dictionary (Python) +```{literalinclude} ../../../examples/basin-hopping/run_basin_hopping.py +:language: python +``` +:::: + +::::{tab-item} INI +```{literalinclude} ../../../examples/basin-hopping/config.ini +:language: ini +``` +:::: + +::::: + +### Parallel Replica Dynamics + +:::::{tab-set} + +::::{tab-item} Dictionary (Python) +```{literalinclude} ../../../examples/parallel-replica/run_parrep.py +:language: python +``` +:::: + +::::{tab-item} INI +```{literalinclude} ../../../examples/parallel-replica/config.ini +:language: ini +``` +:::: + +::::: + +### AKMC with Displacement Script + +The Cu vacancy example shows how dictionary config works alongside a +displacement script (`ptmdisp.py`). The script path is just another string +parameter: + +```python +"Saddle Search": { + "displace_atom_kmc_state_script": "ptmdisp.py", + "displace_all_listed": True, + # ... +}, +``` + +See `examples/akmc-cu-vacancy/run_akmc_cu.py` for the full configuration and +{doc}`displacement_scripts` for details on writing displacement scripts. + +## Parameter Sweeps + +The dictionary approach makes parameter sweeps straightforward: + +```python +from pathlib import Path +from rgpycrumbs.eon.helpers import write_eon_config + +base = { + "Main": {"job": "nudged_elastic_band"}, + "Potential": {"potential": "eam_al"}, + "Optimizer": { + "opt_method": "lbfgs", + "max_move": 0.1, + "converged_force": 0.001, + "max_iterations": 1000, + }, +} + +for n_images in [5, 7, 11, 15]: + run_dir = Path(f"neb_{n_images}img") + run_dir.mkdir(exist_ok=True) + settings = { + **base, + "Nudged Elastic Band": { + "images": n_images, + "spring": 5.0, + }, + } + write_eon_config(run_dir, settings) +``` + +## Schema Reference + +The authoritative documentation for every configuration option lives in the +Pydantic models in {mod}`eon.schema`. The user guide pages render these models +automatically: + +- {doc}`/user_guide/main` -- general simulation parameters +- {doc}`/user_guide/akmc` -- adaptive kinetic Monte Carlo +- {doc}`/user_guide/neb` -- nudged elastic band +- {doc}`/user_guide/saddle_search` -- saddle search methods +- {doc}`/user_guide/optimizer` -- optimization algorithms +- {doc}`/user_guide/potential` -- interatomic potentials +- {doc}`/user_guide/dynamics` -- molecular dynamics +- {doc}`/user_guide/parallel_replica` -- parallel replica dynamics +- {doc}`/user_guide/basin_hopping` -- basin hopping +- {doc}`/user_guide/communicator` -- job communicators diff --git a/docs/source/tutorials/index.md b/docs/source/tutorials/index.md index 88e9b4098..d2e13a16f 100644 --- a/docs/source/tutorials/index.md +++ b/docs/source/tutorials/index.md @@ -18,6 +18,7 @@ server and client). akmc parrep displacement_scripts +dict_config CECAM_LTS_MAP_2024/index ``` diff --git a/docs/source/user_guide/index.md b/docs/source/user_guide/index.md index 0749d8e55..531e6463a 100644 --- a/docs/source/user_guide/index.md +++ b/docs/source/user_guide/index.md @@ -136,6 +136,7 @@ described in the subsequent sections. :caption: External linkage kdb +serve_mode ``` diff --git a/docs/source/user_guide/serve_mode.md b/docs/source/user_guide/serve_mode.md new file mode 100644 index 000000000..e123b38c7 --- /dev/null +++ b/docs/source/user_guide/serve_mode.md @@ -0,0 +1,253 @@ +--- +myst: + html_meta: + "description": "Guide to using eonclient serve mode to expose any eOn potential over RPC for integration with external tools like ChemGP." + "keywords": "eOn serve mode, RPC server, rgpot, Cap'n Proto, ChemGP, potential serving" +--- + +# Serve Mode + +```{versionadded} 2.2 +``` + +Serve mode wraps any eOn potential as an +[rgpot](https://github.com/OmniPotentRPC/rgpot)-compatible server, exposing it +over Cap'n Proto RPC. This allows external tools, such as Julia-based +optimization frameworks (e.g., +[ChemGP](https://github.com/HaoZeke/ChemGP)), to evaluate energies and forces +without embedding C++ code directly. + +## Compilation + +Serve mode requires the `with_serve` build option and a Cap'n Proto installation. +The `serve` pixi environment provides all necessary dependencies: + +```{code-block} bash +pixi run -e serve bash +meson setup builddir -Dwith_serve=true +meson compile -C builddir +``` + +To also enable Metatomic (ML) potentials: + +```{code-block} bash +meson setup builddir \ + -Dwith_serve=true \ + -Dwith_metatomic=true \ + -Dpip_metatomic=true \ + -Dtorch_version=2.9 +meson compile -C builddir +``` + +## Usage + +Serve mode supports four modes of operation: single-potential, replicated, +gateway, and multi-model. Each mode is selected by the combination of CLI flags +provided. + +### Single-Potential + +The simplest usage serves one potential on a single port: + +```{code-block} bash +eonclient -p lj --serve-port 12345 +``` + +This starts a blocking RPC server on `localhost:12345` serving the Lennard-Jones +potential. The server runs until interrupted with `Ctrl+C`. + +To bind to all interfaces: + +```{code-block} bash +eonclient -p lj --serve-host 0.0.0.0 --serve-port 12345 +``` + +### Replicated + +To start multiple copies of the same potential on sequential ports: + +```{code-block} bash +eonclient -p lj --serve-port 12345 --replicas 4 +``` + +This starts 4 independent servers on ports 12345 through 12348, each with its +own potential instance and event loop. Useful when clients can load-balance +across known ports. + +### Gateway + +Gateway mode exposes a single port backed by a pool of potential instances. +Incoming requests are dispatched round-robin across the pool, so clients only +need to know one address: + +```{code-block} bash +eonclient -p lj --serve-port 12345 --replicas 6 --gateway +``` + +This creates 6 LJ potential instances and serves them all behind port 12345. +Each incoming RPC call is routed to the next available instance. This is the +recommended mode for high-throughput use cases where clients should not need to +track multiple ports. + +### Multi-Model + +The `--serve` flag accepts a comma-separated specification of +`potential:port` or `potential:host:port` pairs, each served concurrently +in its own thread: + +```{code-block} bash +eonclient --serve "lj:12345,eam_al:12346" +``` + +With explicit hosts: + +```{code-block} bash +eonclient --serve "lj:0.0.0.0:12345,eam_al:0.0.0.0:12346" +``` + +## Potential Configuration + +Potentials that require parameters (Metatomic, XTB, etc.) can be configured +via the `--config` flag, which loads an INI-format config file: + +```{code-block} bash +eonclient --serve "metatomic:12345" --config model.ini +``` + +The config file uses the same INI format as eOn's standard `config.ini`. For +example, a Metatomic model: + +```{code-block} ini +[Metatomic] +model_path = /path/to/model.pt +device = cuda +length_unit = angstrom +``` + +Or for XTB: + +```{code-block} ini +[XTBPot] +paramset = GFN2xTB +accuracy = 1.0 +``` + +## Config-Driven Serve + +The `[Serve]` section allows fully config-driven serving without CLI flags +beyond `--config`: + +```{code-block} ini +[Potential] +potential = lj + +[Serve] +host = localhost +port = 12345 +replicas = 4 +gateway_port = 0 +``` + +```{code-block} bash +eonclient --config serve.ini +``` + +The dispatch logic when serving from config: + +1. If `endpoints` is set, each endpoint is served in its own thread. +2. If `gateway_port > 0`, a single gateway port is opened backed by a pool + of `replicas` potential instances. +3. Otherwise, `replicas` independent servers are started on sequential ports + beginning at `port`. + +### Examples + +Gateway with a Metatomic model: + +```{code-block} ini +[Potential] +potential = metatomic + +[Metatomic] +model_path = /path/to/model.pt +device = cuda + +[Serve] +host = 0.0.0.0 +gateway_port = 12345 +replicas = 6 +``` + +Multi-model endpoints: + +```{code-block} ini +[Serve] +endpoints = lj:12345,eam_al:12346,metatomic:0.0.0.0:12347 + +[Metatomic] +model_path = /path/to/model.pt +``` + +## Configuration + +```{code-block} ini +[Serve] +``` + +```{eval-rst} +.. autopydantic_model:: eon.schema.ServeConfig +``` + +## Protocol + +The RPC protocol is defined by rgpot's `Potentials.capnp` schema. Each request +sends: + +- **positions**: flat array `[x1, y1, z1, x2, y2, z2, ...]` (Angstroms) +- **atmnrs**: atomic numbers `[Z1, Z2, ...]` +- **box**: 3x3 cell matrix (row-major flat array) + +Each response returns: + +- **energy**: total potential energy (eV) +- **forces**: flat array matching positions layout (eV/Angstrom) + +## Integration with ChemGP + +ChemGP connects to serve mode via its `RpcPotential` oracle: + +```{code-block} julia +using ChemGP + +# Connect to a running eonclient --serve instance +pot = RpcPotential("localhost", 12345, atmnrs, box) +E, F = ChemGP.calculate(pot, positions) + +# Use as a GP optimization oracle (gradient = -forces) +oracle = make_rpc_oracle(pot) +``` + +See the [ChemGP RPC tutorial](https://github.com/HaoZeke/ChemGP) for details. + +## Architecture Notes + +The serve mode uses a `ForceCallback` (flat-array `std::function`) interface +internally, completely decoupling the eOn potential from the capnp server. +This avoids a type collision between eOn's Eigen-based `AtomMatrix` and rgpot's +custom `AtomMatrix` by never allowing both types to coexist in the same +translation unit. The capnp schema code is compiled in a separate TU +(`ServeRpcServer.cpp`) from the eOn potential wrapper (`ServeMode.cpp`). For +more on the integration pattern, see the +[rgpot integration guide](https://rgpot.rgoswami.me/integration_guide.html). + +## Command Reference + +| Flag | Description | +|------|-------------| +| `--serve ` | Multi-model serve spec: `pot:port` or `pot:host:port`, comma-separated | +| `--serve-host ` | Host for single-potential mode (default: `localhost`) | +| `--serve-port ` | Port for single-potential mode with `-p` (default: `12345`) | +| `--replicas ` | Number of server instances or gateway pool size (default: `1`) | +| `--gateway` | Enable gateway mode (single port, round-robin pool) | +| `--config ` | INI config file for potential and serve parameters | +| `-p ` | Potential type (used with `--serve-port`) | diff --git a/eon/config.yaml b/eon/config.yaml index 1adbd03e2..8e4dcf7a9 100644 --- a/eon/config.yaml +++ b/eon/config.yaml @@ -1779,3 +1779,27 @@ LBFGS: lbfgs_auto_scale: kind: boolean default: True + +################################################################################ + +Serve: + options: + host: + kind: string + default: "localhost" + + port: + kind: int + default: 12345 + + replicas: + kind: int + default: 1 + + gateway_port: + kind: int + default: 0 + + endpoints: + kind: string + default: "" diff --git a/eon/schema.py b/eon/schema.py index eb1f15c9e..963ae37e4 100644 --- a/eon/schema.py +++ b/eon/schema.py @@ -1350,6 +1350,31 @@ class RefineConfig(BaseModel): ) +class ServeConfig(BaseModel): + model_config = ConfigDict(use_attribute_docstrings=True) + + host: str = Field( + default="localhost", + description="Hostname to bind serve mode RPC servers to.", + ) + port: int = Field( + default=12345, + description="TCP port for single-potential or replicated serve mode.", + ) + replicas: int = Field( + default=1, + description="Number of replicated server instances. In gateway mode, this is the pool size.", + ) + gateway_port: int = Field( + default=0, + description="If > 0, start a single gateway on this port backed by a pool of 'replicas' potential instances dispatched round-robin. Set to 0 to disable gateway mode.", + ) + endpoints: str = Field( + default="", + description="Multi-model serve spec: comma-separated 'potential:port' or 'potential:host:port' entries. When set, overrides single-potential serve.", + ) + + class DebugConfig(BaseModel): model_config = ConfigDict(use_attribute_docstrings=True) @@ -1866,6 +1891,7 @@ class Config(BaseModel): distributed_replica: DistributedReplicaConfig gprdimer: GPRDimerConfig debug: DebugConfig + serve: ServeConfig @validator("communicator") def check_communicator(cls, v, values): diff --git a/examples/akmc-al/run_akmc_al.py b/examples/akmc-al/run_akmc_al.py new file mode 100644 index 000000000..a5add56a5 --- /dev/null +++ b/examples/akmc-al/run_akmc_al.py @@ -0,0 +1,55 @@ +"""AKMC simulation of Al with dictionary-style configuration. + +Equivalent to the config.ini in this directory, but uses +``write_eon_config`` from rgpycrumbs to generate the INI file +programmatically. All option names match the fields documented in +``eon.schema`` (the Pydantic models are the single source of truth). +""" + +from pathlib import Path + +from rgpycrumbs.eon.helpers import write_eon_config + +settings = { + "Main": { + "job": "akmc", + "temperature": 300, + "random_seed": 42, + }, + "Potential": { + "potential": "eam_al", + }, + "Optimizer": { + "opt_method": "lbfgs", + "converged_force": 1e-4, + "max_iterations": 1000, + }, + "AKMC": { + "confidence": 0.95, + }, + "Process Search": { + "minimize_first": True, + }, + "Prefactor": { + "default_value": 1e12, + }, + "Communicator": { + "type": "local", + "number_of_cpus": 2, + "num_jobs": 8, + }, + "Lanczos": { + "tolerance": 0.05, + }, + "Saddle Search": { + "min_mode_method": "lanczos", + "displace_radius": 5.0, + "displace_magnitude": 0.2, + "max_energy": 10.0, + "displace_listed_atom_weight": 1.0, + "displace_atom_list": -1, + }, +} + +if __name__ == "__main__": + write_eon_config(Path("."), settings) diff --git a/examples/akmc-cu-vacancy/run_akmc_cu.py b/examples/akmc-cu-vacancy/run_akmc_cu.py new file mode 100644 index 000000000..0e7b62f2b --- /dev/null +++ b/examples/akmc-cu-vacancy/run_akmc_cu.py @@ -0,0 +1,77 @@ +"""AKMC simulation of Cu vacancy with dictionary-style configuration. + +Equivalent to the config.ini in this directory. Demonstrates the use of +a displacement script (ptmdisp.py) for targeted saddle searches around +the vacancy site, identified via polyhedral template matching. +""" + +from pathlib import Path + +from rgpycrumbs.eon.helpers import write_eon_config + +settings = { + "Main": { + "job": "akmc", + "temperature": 300, + "random_seed": 757783492, + "finite_difference": 0.01, + }, + "Communicator": { + "type": "local", + "num_jobs": 4, + "number_of_cpus": 4, + }, + "AKMC": { + "confidence": 0.005, + "confidence_scheme": "new", + "thermally_accessible_window": 100.0, + }, + "Optimizer": { + "max_iterations": 1000, + "opt_method": "lbfgs", + "converged_force": 0.01, + "lbfgs_memory": 25, + "lbfgs_inverse_curvature": 0.01, + "lbfgs_auto_scale": True, + "convergence_metric": "norm", + "max_move": 0.05, + }, + "Dimer": { + "opt_method": "cg", + "improved": True, + "rotations_max": 20, + "converged_angle": 1.0, + "remove_rotation": False, + }, + "Potential": { + "potential": "emt", + }, + "Process Search": { + "minimize_first": True, + }, + "Saddle Search": { + "method": "min_mode", + "min_mode_method": "dimer", + "max_energy": 300, + "displace_listed_atom_weight": 1.0, + "displace_radius": 3.0, + "displace_magnitude": 0.01, + "displace_atom_kmc_state_script": "ptmdisp.py", + "displace_all_listed": True, + "remove_rotation": False, + }, + "Structure Comparison": { + "distance_difference": 0.1, + "energy_difference": 0.08, + "neighbor_cutoff": 3.0, + }, + "Debug": { + "write_movies": True, + }, + "Prefactor": { + "default_value": 1e13, + }, +} + +if __name__ == "__main__": + write_eon_config(Path("."), settings) diff --git a/examples/akmc-pt/run_akmc_pt.py b/examples/akmc-pt/run_akmc_pt.py new file mode 100644 index 000000000..b59cfa3d2 --- /dev/null +++ b/examples/akmc-pt/run_akmc_pt.py @@ -0,0 +1,45 @@ +"""AKMC simulation of Pt heptamer with dictionary-style configuration. + +Equivalent to the config.ini in this directory. Uses the dimer method +for saddle searches with displacement biased towards the least +coordinated atom. +""" + +from pathlib import Path + +from rgpycrumbs.eon.helpers import write_eon_config + +settings = { + "Main": { + "job": "akmc", + "temperature": 300, + }, + "Potential": { + "potential": "morse_pt", + }, + "Optimizer": { + "converged_force": 0.001, + "max_iterations": 1000, + }, + "AKMC": { + "confidence": 0.95, + }, + "Process Search": { + "minimize_first": True, + }, + "Communicator": { + "type": "local", + "number_of_CPUs": 2, + "num_jobs": 2, + }, + "Saddle Search": { + "displace_least_coordinated_weight": 1.0, + "displace_radius": 3.3, + "displace_magnitude": 0.1, + "min_mode_method": "dimer", + "max_energy": 10.0, + }, +} + +if __name__ == "__main__": + write_eon_config(Path("."), settings) diff --git a/examples/basin-hopping/run_basin_hopping.py b/examples/basin-hopping/run_basin_hopping.py new file mode 100644 index 000000000..b2d064dc0 --- /dev/null +++ b/examples/basin-hopping/run_basin_hopping.py @@ -0,0 +1,37 @@ +"""Basin hopping global optimization with dictionary-style configuration. + +Equivalent to the config.ini in this directory. Searches for the global +minimum of a Lennard-Jones cluster at 2000 K using Gaussian-distributed +displacements. +""" + +from pathlib import Path + +from rgpycrumbs.eon.helpers import write_eon_config + +settings = { + "Main": { + "job": "basin_hopping", + "temperature": 2000, + }, + "Communicator": { + "type": "local", + }, + "Potential": { + "potential": "lj", + }, + "Basin Hopping": { + "steps": 100, + "displacement": 0.25, + "significant_structure": True, + "displacement_distribution": "gaussian", + }, + "Optimizer": { + "opt_method": "cg", + "converged_force": 0.01, + "max_iterations": 10000, + }, +} + +if __name__ == "__main__": + write_eon_config(Path("."), settings) diff --git a/examples/neb-al/run_neb_advanced.py b/examples/neb-al/run_neb_advanced.py new file mode 100644 index 000000000..6cbdc7ab6 --- /dev/null +++ b/examples/neb-al/run_neb_advanced.py @@ -0,0 +1,49 @@ +"""Advanced NEB with climbing image and energy-weighted springs. + +Demonstrates the full set of NEB options available via dictionary +configuration. This extends the basic NEB example with: + +- Climbing image method for accurate saddle point location +- Energy-weighted springs for better resolution near the barrier +- IDPP initialization for a smoother initial path +- Off-path climbing image (MMF) for dimer-like refinement at the saddle + +See ``eon.schema.NudgedElasticBandConfig`` for all available fields. +""" + +from pathlib import Path + +from rgpycrumbs.eon.helpers import write_eon_config + +N_IMAGES = 10 + +settings = { + "Main": { + "job": "nudged_elastic_band", + }, + "Potential": { + "potential": "eam_al", + }, + "Nudged Elastic Band": { + "images": N_IMAGES, + "spring": 5.0, + "climbing_image_method": True, + "energy_weighted": True, + "ew_ksp_min": 0.972, + "ew_ksp_max": 9.72, + "initializer": "idpp", + # Off-path climbing image with dimer-like refinement + "ci_mmf": True, + "ci_mmf_after": 0.5, + "ci_mmf_nsteps": 1000, + }, + "Optimizer": { + "max_iterations": 1000, + "opt_method": "lbfgs", + "max_move": 0.1, + "converged_force": 0.01, + }, +} + +if __name__ == "__main__": + write_eon_config(Path("."), settings) diff --git a/examples/neb-al/run_neb_al.py b/examples/neb-al/run_neb_al.py new file mode 100644 index 000000000..16fdc892b --- /dev/null +++ b/examples/neb-al/run_neb_al.py @@ -0,0 +1,31 @@ +"""Nudged elastic band calculation with dictionary-style configuration. + +Equivalent to the config.ini in this directory. Runs an NEB calculation +on Al with 7 intermediate images and LBFGS optimization. +""" + +from pathlib import Path + +from rgpycrumbs.eon.helpers import write_eon_config + +settings = { + "Main": { + "job": "nudged_elastic_band", + }, + "Potential": { + "potential": "eam_al", + }, + "Nudged Elastic Band": { + "images": 7, + "spring": 5.0, + }, + "Optimizer": { + "max_iterations": 1000, + "opt_method": "lbfgs", + "max_move": 0.1, + "converged_force": 0.001, + }, +} + +if __name__ == "__main__": + write_eon_config(Path("."), settings) diff --git a/examples/parallel-replica/run_parrep.py b/examples/parallel-replica/run_parrep.py new file mode 100644 index 000000000..4860e50be --- /dev/null +++ b/examples/parallel-replica/run_parrep.py @@ -0,0 +1,46 @@ +"""Parallel replica dynamics with dictionary-style configuration. + +Equivalent to the config.ini in this directory. Runs parallel replica +dynamics on an Al(100) surface with an Andersen thermostat at 500 K. +""" + +from pathlib import Path + +from rgpycrumbs.eon.helpers import write_eon_config + +settings = { + "Main": { + "job": "parallel_replica", + "temperature": 500, + "random_seed": 1042, + }, + "Potential": { + "potential": "eam_al", + }, + "Communicator": { + "type": "local", + "number_of_cpus": 1, + "num_jobs": 2, + }, + "Dynamics": { + "time_step": 1.0, + "time": 5000.0, + "thermostat": "andersen", + "andersen_alpha": 0.2, + "andersen_collision_period": 10.0, + }, + "Parallel Replica": { + "dephase_time": 1000.0, + "state_check_interval": 3000.0, + "state_save_interval": 1000.0, + "post_transition_time": 200.0, + "stop_after_transition": False, + }, + "Optimizer": { + "opt_method": "cg", + "converged_force": 0.005, + }, +} + +if __name__ == "__main__": + write_eon_config(Path("."), settings) diff --git a/meson_options.txt b/meson_options.txt index a2e2332dc..5efc86085 100644 --- a/meson_options.txt +++ b/meson_options.txt @@ -20,6 +20,7 @@ option('with_qsc', type : 'boolean', value : false) option('use_mkl', type: 'boolean', value: false, description: 'Enable Intel MKL support') option('gprd_linalg_backend', type: 'combo', choices: ['eigen', 'cusolver', 'kokkos', 'stdpar'], value: 'eigen', description: 'Linear algebra backend for GPR-dimer hot-path operations') option('with_metatomic', type : 'boolean', value : false) +option('with_serve', type : 'boolean', value : false, description : 'Enable rgpot-compatible RPC serve mode (eonclient --serve)') option('torch_path', type : 'string', value : '', description: 'path to Torch, either provide this or torch_version for pip') option('torch_version', type : 'string', value : '2.9', description: 'path to Torch') option('pip_metatomic', type : 'boolean', value : false, description: 'use pip versions of torch, metatensor, torch, and metatomic') diff --git a/pixi.lock b/pixi.lock index 56b15dc20..e430fea54 100644 --- a/pixi.lock +++ b/pixi.lock @@ -874,7 +874,7 @@ environments: - 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typer>=0.24.0 + requires_python: '>=3.10' - pypi: https://download.pytorch.org/whl/typing_extensions-4.15.0-py3-none-any.whl name: typing-extensions version: 4.15.0 diff --git a/pixi.toml b/pixi.toml index fb3501176..008061c2c 100644 --- a/pixi.toml +++ b/pixi.toml @@ -24,7 +24,7 @@ pip = ">=25.1.1,<26" pipx = ">=1.7.1,<2" numpy = ">=2.3.0,<3" compilers = ">=1.9.0,<2" -fmt = ">=12,<13" +fmt = ">=11,<13" spdlog = ">=1.16,<2" pkg-config = ">=0.29.2,<0.30" fortran-compiler = ">=1.10.0,<2" @@ -55,12 +55,20 @@ ams = {features = ["ams"]} nwchem = {features = ["nwchem"]} docs = {features = ["docs"]} rel = {features = ["metatomic", "release"]} +serve = {features = ["serve"]} +dev-serve-mta = {features = ["serve", "metatomic", "develop"]} [feature.metatomic] # vesin torch has a wheel issue with macos x86_64 # no torch wheels for 2.9 onwards for non arm macos platforms = ["linux-64", "osx-arm64", "win-64"] +[feature.metatomic.dependencies] +# Torch 2.9 bundles fmt 11.2 internally. Pin fmt to v11 so that pixi's +# spdlog is compiled against the same fmt ABI as torch, preventing linker +# errors from symbol mismatches between fmt v11 (torch) and fmt v12 (default). +fmt = ">=11,<12" + [feature.metatomic.pypi-dependencies] torch = ">=2.9, <2.10" metatomic-torch = ">=0.1.7, <0.2" @@ -115,6 +123,12 @@ python -m http.server -d html [feature.xtb.dependencies] xtb = "*" +[feature.serve] +platforms = ["linux-64", "osx-64", "osx-arm64", "win-64"] + +[feature.serve.dependencies] +capnproto = ">=1.0,<2" + [feature.metatomic.tasks.mkeon] args = ["buildtype"] depends-on = [ diff --git a/subprojects/rgpot.wrap b/subprojects/rgpot.wrap new file mode 100644 index 000000000..c11b3cfca --- /dev/null +++ b/subprojects/rgpot.wrap @@ -0,0 +1,5 @@ +[wrap-git] +directory=rgpot +url=https://github.com/OmniPotentRPC/rgpot.git +revision = head +depth = 1