rustytorch/crates/specialized/rtx-science/src/lib.rs

//! # RTX Science: Physics-Informed Neural Networks and Scientific Computing
//!
//! RTX Science provides comprehensive scientific machine learning capabilities with a focus on
//! physics-informed neural networks (PINNs), scientific computing primitives, and domain-specific
//! applications in chemistry, biology, and materials science.

#![allow(clippy::module_name_repetitions, clippy::similar_names)]
//!
//! ## Core Features
//!
//! ### Physics-Informed Neural Networks (PINNs)
//! - Automatic differentiation for physics laws
//! - Conservation law enforcement
//! - PDE constraint integration
//! - Physics loss functions
//!
//! ### Scientific Computing
//! - High-performance numerical solvers (ODE, PDE)
//! - Parallel algorithms for large-scale simulations
//! - GPU-accelerated scientific kernels
//! - Integration with BLAS, LAPACK, FFTW
//!
//! ### Domain Applications
//! - **Chemistry**: Molecular property prediction, drug discovery
//! - **Biology**: Protein structure prediction, genomics analysis
//! - **Materials**: Crystal structure prediction, property modeling
//!
//! ## Quick Start
//!
//! ```rust
//! use rtx_science::prelude::*;
//! use rtx_tensor::{Tensor, Device};
//!
//! # async fn example() -> Result<(), Box<dyn std::error::Error>> {
//! let device = Device::cuda(0)?;
//!
//! // Create a simple PINN for the heat equation
//! let mut pinn = PINN::builder()
//!     .device(&device)
//!     .layers(vec![2, 64, 64, 1])  // [x, t] -> u
//!     .physics_loss(HeatEquation::new(0.1))  // thermal diffusivity = 0.1
//!     .build()?;
//!
//! // Training data: boundary and initial conditions
//! let boundary_data = BoundaryConditions::dirichlet()
//!     .at_boundary(|x, t| 0.0)  // u = 0 at boundaries
//!     .at_initial(|x| (x * std::f32::consts::PI).sin())  // u(x,0) = sin(πx)
//!     .generate_samples(1000)?;
//!
//! // Train the PINN
//! pinn.train(boundary_data, 10000).await?;
//!
//! // Evaluate the solution
//! let solution = pinn.predict(&[(0.5, 1.0)]).await?;
//! println!("u(0.5, 1.0) = {:.6}", solution[0]);
//! # Ok(())
//! # }
//! ```
//!
//! ## Advanced Usage
//!
//! ### Multi-Physics Simulation
//! ```rust
//! # use rtx_science::prelude::*;
//! # use rtx_tensor::{Tensor, Device};
//! # async fn example() -> Result<(), Box<dyn std::error::Error>> {
//! # let device = Device::cuda(0)?;
//! // Coupled fluid dynamics and heat transfer
//! let mut multiphysics = MultiPhysicsPINN::builder()
//!     .device(&device)
//!     .add_physics(NavierStokes::new(1e-3, 1.0))  // viscosity, density
//!     .add_physics(HeatEquation::new(0.1))        // thermal diffusivity
//!     .add_coupling(ThermalCoupling::boussinesq(9.8, 1e-3))  // buoyancy
//!     .build()?;
//! # Ok(())
//! # }
//! ```
//!
//! ### Molecular Property Prediction
//! ```rust
//! # use rtx_science::prelude::*;
//! # use rtx_tensor::{Tensor, Device};
//! # async fn example() -> Result<(), Box<dyn std::error::Error>> {
//! # let device = Device::cuda(0)?;
//! let mut molecular_model = MolecularGNN::builder()
//!     .device(&device)
//!     .node_features(74)  // Atomic features
//!     .edge_features(12)  // Bond features
//!     .message_passing_layers(6)
//!     .readout_layers(vec![512, 256, 1])
//!     .build()?;
//!
//! // Train on molecular property dataset
//! let dataset = MolecularDataset::load("molecules.csv")?;
//! molecular_model.train(&dataset, 100).await?;
//! # Ok(())
//! # }
//! ```

// Real scientific computing implementation
pub mod scientific_computing;

// Scientific computing tests
#[cfg(test)]
pub mod scientific_computing_tests;

#[cfg(test)]
mod integration_test;

// Re-export main scientific computing types
pub use scientific_computing::*;

pub mod error;

// Variable extensions for missing methods
pub mod variable_extensions;

// Core PINN functionality
#[cfg(feature = "pinn")]
pub mod physics;

// Domain-specific applications
#[cfg(feature = "chemistry")]
pub mod chemistry;

#[cfg(feature = "biology")]
pub mod biology;

#[cfg(feature = "materials")]
pub mod materials;

// Scientific computing infrastructure
#[cfg(feature = "computing")]
pub mod computing;

/// Missing types for rtx-science compilation
pub mod types;

// Common utilities and integration
pub mod integration;
pub mod prelude;

// Re-export core types
pub use error::{Result, ScienceError};

// Re-export missing types for compatibility
pub use rtx_autograd::Variable;
pub use types::{MemoryPool, OptimizationLevel};

#[cfg(feature = "pinn")]
pub use physics::{BoundaryConditions, PINN, PhysicsLoss};

/// Version information
pub const VERSION: &str = env!("CARGO_PKG_VERSION");

/// Feature information
#[must_use]
pub fn features() -> Vec<&'static str> {
    let mut features = vec![];

    #[cfg(feature = "pinn")]
    features.push("pinn");

    #[cfg(feature = "chemistry")]
    features.push("chemistry");

    #[cfg(feature = "biology")]
    features.push("biology");

    #[cfg(feature = "materials")]
    features.push("materials");

    #[cfg(feature = "computing")]
    features.push("computing");

    #[cfg(feature = "cuda-enhanced")]
    features.push("cuda-enhanced");

    #[cfg(feature = "distributed-sci")]
    features.push("distributed-sci");

    features
}

#[cfg(test)]
mod tests {
    use super::*;

    #[test]
    fn test_version() {
        assert!(!VERSION.is_empty());
    }

    #[test]
    fn test_features() {
        let features = features();
        assert!(!features.is_empty());

        #[cfg(feature = "pinn")]
        assert!(features.contains(&"pinn"));
    }
}