trntensor 0.1.1__py3-none-any.whl

trntensor/__init__.py

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+"""
+trntensor — Tensor contractions for AWS Trainium via NKI.
+
+Einstein summation, contraction planning, and tensor decompositions
+for scientific computing. Part of the trnsci scientific computing suite.
+"""
+
+__version__ = "0.1.1"
+
+from .einsum import einsum, multi_einsum
+from .plan import ContractionPlan, plan_contraction, estimate_flops
+from .decompose import (cp_decompose, cp_reconstruct,
+                        tucker_decompose, tucker_reconstruct)
+from .nki import HAS_NKI, set_backend, get_backend
+
+__all__ = [
+    "einsum", "multi_einsum",
+    "ContractionPlan", "plan_contraction", "estimate_flops",
+    "cp_decompose", "cp_reconstruct", "tucker_decompose", "tucker_reconstruct",
+    "HAS_NKI", "set_backend", "get_backend",
+]

trntensor/decompose.py

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+"""
+Tensor decompositions for Trainium.
+
+CP (CANDECOMP/PARAFAC) and Tucker decompositions for compressing
+high-order tensors. Used in quantum chemistry for:
+- Tensor hypercontraction (THC) of two-electron integrals
+- Reduced-rank approximation of the DF coefficient tensor B_ia^P
+- Low-rank factorization of response tensors
+
+All inner operations are matmuls → map to Tensor Engine via trnblas.
+"""
+
+from __future__ import annotations
+
+import torch
+from typing import Tuple, Optional
+
+
+def cp_decompose(
+    tensor: torch.Tensor,
+    rank: int,
+    max_iter: int = 100,
+    tol: float = 1e-6,
+) -> Tuple[list[torch.Tensor], torch.Tensor]:
+    """CP decomposition via alternating least squares (ALS).
+
+    Approximates tensor T ≈ Σ_r λ_r * a_r ⊗ b_r ⊗ c_r ⊗ ...
+
+    Args:
+        tensor: Input tensor of arbitrary order
+        rank: Number of components
+        max_iter: Maximum ALS iterations
+        tol: Convergence tolerance (relative reconstruction error)
+
+    Returns:
+        factors: List of factor matrices, one per mode [(I_0, R), (I_1, R), ...]
+        weights: Component weights (R,)
+    """
+    ndim = tensor.dim()
+    shape = tensor.shape
+
+    # Initialize factors randomly
+    factors = [torch.randn(s, rank) for s in shape]
+
+    # Normalize
+    for k in range(ndim):
+        norms = torch.linalg.norm(factors[k], dim=0, keepdim=True)
+        factors[k] = factors[k] / (norms + 1e-10)
+
+    weights = torch.ones(rank)
+
+    for iteration in range(max_iter):
+        for mode in range(ndim):
+            # Compute the Khatri-Rao product of all factors except current mode
+            V = _khatri_rao_except(factors, mode)
+
+            # Unfold tensor along current mode
+            T_mode = _unfold(tensor, mode)
+
+            # Solve least squares: factors[mode] = T_mode @ V @ (V^T V)^{-1}
+            VtV = V.T @ V
+            rhs = T_mode @ V
+            try:
+                factors[mode] = torch.linalg.solve(VtV, rhs.T).T
+            except RuntimeError:
+                factors[mode] = rhs @ torch.linalg.pinv(VtV)
+
+            # Extract norms as weights
+            norms = torch.linalg.norm(factors[mode], dim=0)
+            weights = norms
+            factors[mode] = factors[mode] / (norms.unsqueeze(0) + 1e-10)
+
+        # Check convergence
+        reconstructed = cp_reconstruct(factors, weights)
+        error = torch.linalg.norm(tensor - reconstructed) / torch.linalg.norm(tensor)
+        if error.item() < tol:
+            break
+
+    return factors, weights
+
+
+def cp_reconstruct(factors: list[torch.Tensor], weights: torch.Tensor) -> torch.Tensor:
+    """Reconstruct tensor from CP factors: T = Σ_r w_r * a_r ⊗ b_r ⊗ ..."""
+    rank = weights.shape[0]
+    ndim = len(factors)
+    shape = tuple(f.shape[0] for f in factors)
+
+    result = torch.zeros(shape)
+    for r in range(rank):
+        component = weights[r]
+        outer = factors[0][:, r]
+        for k in range(1, ndim):
+            outer = torch.outer(outer.reshape(-1), factors[k][:, r]).reshape(
+                *[factors[i].shape[0] for i in range(k + 1)]
+            )
+        result = result + component * outer
+
+    return result
+
+
+def tucker_decompose(
+    tensor: torch.Tensor,
+    ranks: tuple[int, ...],
+) -> Tuple[torch.Tensor, list[torch.Tensor]]:
+    """Tucker decomposition via higher-order SVD (HOSVD).
+
+    T ≈ G ×_1 U_1 ×_2 U_2 ×_3 U_3 ...
+
+    Args:
+        tensor: Input tensor
+        ranks: Tuple of ranks for each mode
+
+    Returns:
+        core: Core tensor of shape ranks
+        factors: List of factor matrices [(I_k, R_k) for each mode]
+    """
+    ndim = tensor.dim()
+    assert len(ranks) == ndim
+
+    factors = []
+    for mode in range(ndim):
+        T_mode = _unfold(tensor, mode)
+        U, S, Vh = torch.linalg.svd(T_mode, full_matrices=False)
+        factors.append(U[:, :ranks[mode]])
+
+    # Core tensor: G = T ×_1 U_1^T ×_2 U_2^T ×_3 U_3^T ...
+    core = tensor.clone()
+    for mode in range(ndim):
+        core = _mode_product(core, factors[mode].T, mode)
+
+    return core, factors
+
+
+def tucker_reconstruct(core: torch.Tensor, factors: list[torch.Tensor]) -> torch.Tensor:
+    """Reconstruct tensor from Tucker decomposition."""
+    result = core.clone()
+    for mode in range(len(factors)):
+        result = _mode_product(result, factors[mode], mode)
+    return result
+
+
+# --- Tensor algebra helpers ---
+
+def _unfold(tensor: torch.Tensor, mode: int) -> torch.Tensor:
+    """Mode-n unfolding (matricization) of a tensor."""
+    return tensor.moveaxis(mode, 0).reshape(tensor.shape[mode], -1)
+
+
+def _mode_product(tensor: torch.Tensor, matrix: torch.Tensor, mode: int) -> torch.Tensor:
+    """Mode-n product: T ×_n M.
+
+    Multiplies matrix M along mode n of tensor T.
+    """
+    T_unfolded = _unfold(tensor, mode)
+    result_unfolded = matrix @ T_unfolded
+    new_shape = list(tensor.shape)
+    new_shape[mode] = matrix.shape[0]
+    # Refold
+    result = result_unfolded.reshape(new_shape[mode], *[new_shape[i] for i in range(len(new_shape)) if i != mode])
+    # Move mode axis back
+    result = result.moveaxis(0, mode)
+    return result
+
+
+def _khatri_rao_except(factors: list[torch.Tensor], skip: int) -> torch.Tensor:
+    """Khatri-Rao product of all factor matrices except index `skip`.
+
+    Column-wise Kronecker product.
+    """
+    indices = [i for i in range(len(factors)) if i != skip]
+    result = factors[indices[0]]
+    for i in indices[1:]:
+        # Khatri-Rao: column-wise Kronecker
+        R = result.shape[1]
+        new_rows = result.shape[0] * factors[i].shape[0]
+        kr = torch.zeros(new_rows, R)
+        for r in range(R):
+            kr[:, r] = torch.kron(result[:, r], factors[i][:, r])
+        result = kr
+    return result

trntensor/einsum.py

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+"""
+Tensor contractions via einsum for Trainium.
+
+The core operation: generalized tensor contraction expressed in Einstein
+summation notation. Decomposes arbitrary contractions into sequences of
+matmuls that map to the Tensor Engine.
+
+For DF-MP2, the natural expression is:
+    T_ijab = einsum("iap,jbp->ijab", B, B)
+
+rather than the GEMM decomposition:
+    for i in range(nocc):
+        for j in range(nocc):
+            T = B[i] @ B[j].T
+
+The einsum path can fuse the loops and avoid materializing intermediates,
+which is where cuTENSOR beats cuBLAS for tensor workloads.
+"""
+
+from __future__ import annotations
+
+import torch
+from typing import Optional
+
+from .plan import ContractionPlan, plan_contraction
+
+
+def einsum(subscripts: str, *operands: torch.Tensor) -> torch.Tensor:
+    """Einstein summation with contraction planning.
+
+    Supports the same subscript notation as torch.einsum and numpy.einsum.
+
+    Examples:
+        # Matrix multiply
+        einsum("ij,jk->ik", A, B)
+
+        # Batched matrix multiply
+        einsum("bij,bjk->bik", A, B)
+
+        # Trace
+        einsum("ii->", A)
+
+        # Outer product
+        einsum("i,j->ij", x, y)
+
+        # DF-MP2 energy contraction
+        einsum("iap,jbp->ijab", B, B)
+
+        # Tensor contraction (4-index transform)
+        einsum("mi,mnP->inP", C, integrals)
+    """
+    plan = plan_contraction(subscripts, *operands)
+    return _execute_contraction(subscripts, operands, plan)
+
+
+def _execute_contraction(
+    subscripts: str, operands: tuple, plan: ContractionPlan
+) -> torch.Tensor:
+    """Execute contraction according to plan.
+
+    For now, delegates to torch.einsum. The plan infrastructure
+    enables NKI-optimized paths for specific contraction patterns.
+    """
+    if plan.strategy == "torch":
+        return torch.einsum(subscripts, *operands)
+    elif plan.strategy == "bmm":
+        return _execute_bmm(subscripts, operands, plan)
+    elif plan.strategy == "matmul":
+        return _execute_matmul(subscripts, operands, plan)
+    else:
+        return torch.einsum(subscripts, *operands)
+
+
+def _execute_matmul(subscripts: str, operands: tuple, plan: ContractionPlan) -> torch.Tensor:
+    """Execute as a single matmul (2D contraction)."""
+    A, B = operands
+    if plan.transA and plan.transB:
+        return torch.matmul(A.T, B.T)
+    elif plan.transA:
+        return torch.matmul(A.T, B)
+    elif plan.transB:
+        return torch.matmul(A, B.T)
+    else:
+        return torch.matmul(A, B)
+
+
+def _execute_bmm(subscripts: str, operands: tuple, plan: ContractionPlan) -> torch.Tensor:
+    """Execute as batched matmul."""
+    A, B = operands
+    return torch.bmm(A, B)
+
+
+def multi_einsum(*contractions: tuple) -> list[torch.Tensor]:
+    """Execute multiple contractions, fusing where possible.
+
+    Each contraction is (subscripts, *operands).
+    Returns list of results.
+
+    Useful for DF-MP2 where many independent contractions share operands:
+        results = multi_einsum(
+            ("iap,jbp->ijab", B, B),
+            ("ibp,jap->ijab", B, B),  # Exchange term
+        )
+    """
+    results = []
+    for contraction in contractions:
+        subscripts = contraction[0]
+        operands = contraction[1:]
+        results.append(einsum(subscripts, *operands))
+    return results

trntensor/nki/__init__.py

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+"""NKI dispatch for tensor contractions."""
+from .dispatch import HAS_NKI, set_backend, get_backend
+__all__ = ["HAS_NKI", "set_backend", "get_backend"]

trntensor/nki/dispatch.py

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+"""
+NKI dispatch for tensor contractions.
+
+The primary NKI target is fused multi-index contractions that avoid
+materializing intermediates. For example, the DF-MP2 energy contraction
+    E = Σ_{ijab} B_ia^P B_jb^P / Δ_{ijab}
+can be tiled across (i,j) pairs with B slices loaded once to SBUF.
+
+On the Tensor Engine, each (a,b) block is a matmul: B[i] @ B[j]^T.
+Fusing the denominator division into the PSUM accumulation avoids
+a separate element-wise pass over the output.
+"""
+
+from __future__ import annotations
+
+try:
+    import neuronxcc.nki as nki
+    import neuronxcc.nki.language as nl
+    HAS_NKI = True
+except ImportError:
+    HAS_NKI = False
+
+_backend = "auto"
+
+def set_backend(backend: str):
+    global _backend
+    assert backend in ("auto", "pytorch", "nki")
+    _backend = backend
+
+def get_backend() -> str:
+    return _backend
+
+def _use_nki() -> bool:
+    if _backend == "nki": return True
+    if _backend == "pytorch": return False
+    return HAS_NKI

trntensor/plan.py

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+"""
+Contraction planner for tensor operations.
+
+Analyzes einsum subscripts to select the best execution strategy:
+- Direct matmul for 2-operand contractions over a single index
+- Batched matmul (bmm) for batched contractions
+- torch.einsum fallback for complex patterns
+- (Future) NKI-optimized paths for specific patterns
+
+Also plans multi-contraction fusion for DF-MP2-style workloads
+where many contractions share operands.
+"""
+
+from __future__ import annotations
+
+import re
+import torch
+from dataclasses import dataclass, field
+from typing import Optional
+
+
+@dataclass
+class ContractionPlan:
+    """Execution plan for a tensor contraction."""
+    subscripts: str
+    strategy: str  # "matmul", "bmm", "torch", "nki"
+    transA: bool = False
+    transB: bool = False
+    contraction_indices: list[str] = field(default_factory=list)
+    batch_indices: list[str] = field(default_factory=list)
+    output_indices: list[str] = field(default_factory=list)
+    estimated_flops: int = 0
+
+
+def plan_contraction(subscripts: str, *operands: torch.Tensor) -> ContractionPlan:
+    """Analyze contraction and select execution strategy."""
+    input_str, output_str = _parse_subscripts(subscripts)
+    input_indices = input_str.split(",")
+
+    if len(operands) == 2:
+        return _plan_binary(subscripts, input_indices, output_str, operands)
+    else:
+        return ContractionPlan(subscripts=subscripts, strategy="torch")
+
+
+def _parse_subscripts(subscripts: str) -> tuple[str, str]:
+    """Parse 'ij,jk->ik' into ('ij,jk', 'ik')."""
+    if "->" in subscripts:
+        input_str, output_str = subscripts.split("->")
+    else:
+        input_str = subscripts
+        # Implicit output: all indices that appear exactly once
+        all_indices = re.findall(r'[a-zA-Z]', input_str.replace(",", ""))
+        from collections import Counter
+        counts = Counter(all_indices)
+        output_str = "".join(sorted(c for c, n in counts.items() if n == 1))
+    return input_str, output_str
+
+
+def _plan_binary(
+    subscripts: str,
+    input_indices: list[str],
+    output_str: str,
+    operands: tuple,
+) -> ContractionPlan:
+    """Plan a 2-operand contraction."""
+    idx_a = list(input_indices[0])
+    idx_b = list(input_indices[1])
+    idx_out = list(output_str)
+
+    set_a = set(idx_a)
+    set_b = set(idx_b)
+    set_out = set(idx_out)
+
+    # Contracted indices: appear in inputs but not output
+    contracted = (set_a & set_b) - set_out
+    # Batch indices: appear in both inputs and output
+    batch = set_a & set_b & set_out
+    # Free indices: appear in one input and output
+    free_a = (set_a - set_b) & set_out
+    free_b = (set_b - set_a) & set_out
+
+    A, B = operands
+
+    # Simple matmul: ij,jk->ik or ji,jk->ik etc.
+    if len(contracted) == 1 and len(batch) == 0 and A.dim() == 2 and B.dim() == 2:
+        c_idx = list(contracted)[0]
+        transA = idx_a.index(c_idx) == 0  # Contracted index is first → need transpose
+        transB = idx_b.index(c_idx) == 1  # Contracted index is second → need transpose
+        return ContractionPlan(
+            subscripts=subscripts,
+            strategy="matmul",
+            transA=transA,
+            transB=transB,
+            contraction_indices=list(contracted),
+            output_indices=idx_out,
+        )
+
+    # Batched matmul: bij,bjk->bik
+    if len(contracted) == 1 and len(batch) == 1 and A.dim() == 3 and B.dim() == 3:
+        return ContractionPlan(
+            subscripts=subscripts,
+            strategy="bmm",
+            contraction_indices=list(contracted),
+            batch_indices=list(batch),
+            output_indices=idx_out,
+        )
+
+    # Fallback to torch.einsum
+    return ContractionPlan(
+        subscripts=subscripts,
+        strategy="torch",
+        contraction_indices=list(contracted),
+        batch_indices=list(batch),
+        output_indices=idx_out,
+    )
+
+
+def estimate_flops(subscripts: str, *operands: torch.Tensor) -> int:
+    """Estimate FLOPs for a contraction (multiply-add pairs)."""
+    input_str, output_str = _parse_subscripts(subscripts)
+    all_indices = set(re.findall(r'[a-zA-Z]', input_str))
+
+    # Product of all dimension sizes
+    index_sizes = {}
+    for op_str, op in zip(input_str.split(","), operands):
+        for idx, size in zip(op_str, op.shape):
+            index_sizes[idx] = size
+
+    flops = 1
+    for idx in all_indices:
+        flops *= index_sizes.get(idx, 1)
+
+    return flops

trntensor-0.1.1.dist-info/METADATA

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+Metadata-Version: 2.4
+Name: trntensor
+Version: 0.1.1
+Summary: Tensor contractions for AWS Trainium via NKI
+Author-email: Scott Friedman <3011922+scttfrdmn@users.noreply.github.com>
+License-Expression: Apache-2.0
+Project-URL: Homepage, https://github.com/trnsci/trntensor
+Project-URL: Documentation, https://trnsci.github.io/trntensor/
+Project-URL: Repository, https://github.com/trnsci/trntensor
+Project-URL: Issues, https://github.com/trnsci/trntensor/issues
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Programming Language :: Python :: 3
+Classifier: Topic :: Scientific/Engineering
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: torch>=2.1
+Requires-Dist: numpy>=1.24
+Provides-Extra: neuron
+Requires-Dist: neuronxcc>=2.24; extra == "neuron"
+Requires-Dist: torch-neuronx>=2.9; extra == "neuron"
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0; extra == "dev"
+Requires-Dist: pytest-benchmark>=4.0; extra == "dev"
+Requires-Dist: scipy>=1.11; extra == "dev"
+Requires-Dist: mkdocs>=1.5; extra == "dev"
+Requires-Dist: mkdocs-material>=9.0; extra == "dev"
+Dynamic: license-file
+
+# trntensor
+
+[![CI](https://github.com/scttfrdmn/trntensor/actions/workflows/ci.yml/badge.svg)](https://github.com/scttfrdmn/trntensor/actions/workflows/ci.yml)
+[![PyPI](https://img.shields.io/pypi/v/trntensor)](https://pypi.org/project/trntensor/)
+[![Python](https://img.shields.io/pypi/pyversions/trntensor)](https://pypi.org/project/trntensor/)
+[![License](https://img.shields.io/github/license/scttfrdmn/trntensor)](LICENSE)
+[![Docs](https://img.shields.io/badge/docs-mkdocs-blue)](https://trnsci.github.io/trntensor/)
+
+Tensor contractions for AWS Trainium via NKI.
+
+Einstein summation with contraction planning, CP and Tucker decompositions. Expresses scientific tensor workloads naturally instead of decomposing to GEMM. Part of the trnsci scientific computing suite ([github.com/trnsci](https://github.com/trnsci)).
+
+## Install
+
+```bash
+pip install trntensor
+```
+
+## Usage
+
+```python
+import torch
+import trntensor
+
+# Einsum — drop-in for torch.einsum with contraction planning
+C = trntensor.einsum("ij,jk->ik", A, B)           # matmul
+T = trntensor.einsum("ap,bp->ab", B_i, B_j)       # DF-MP2 contraction
+X = trntensor.einsum("mi,mnP->inP", C_occ, eri)   # AO→MO transform
+
+# Contraction planning
+plan = trntensor.plan_contraction("ij,jk->ik", A, B)
+flops = trntensor.estimate_flops("ij,jk->ik", A, B)
+
+# CP decomposition (tensor hypercontraction)
+factors, weights = trntensor.cp_decompose(tensor, rank=10)
+reconstructed = trntensor.cp_reconstruct(factors, weights)
+
+# Tucker decomposition (HOSVD)
+core, factors = trntensor.tucker_decompose(tensor, ranks=(5, 5, 5))
+```
+
+## Operations
+
+| Category | Operation | Description |
+|----------|-----------|-------------|
+| Contraction | `einsum` | General tensor contraction |
+| Contraction | `multi_einsum` | Multiple contractions (fusion-ready) |
+| Planning | `plan_contraction` | Analyze and select strategy |
+| Planning | `estimate_flops` | FLOPs for a contraction |
+| Decomposition | `cp_decompose` | CP/PARAFAC via ALS |
+| Decomposition | `tucker_decompose` | Tucker via HOSVD |
+
+## Status
+
+- [x] Einsum with matmul/bmm/torch dispatch
+- [x] Contraction planner
+- [x] CP decomposition (ALS)
+- [x] Tucker decomposition (HOSVD)
+- [x] DF-MP2 einsum example
+- [ ] NKI fused contraction kernels
+- [ ] Multi-contraction fusion
+- [ ] Optimal contraction ordering (like opt_einsum)
+
+## Related Projects
+
+| Project | What |
+|---------|------|
+| [trnfft](https://github.com/scttfrdmn/trnfft) | FFT + complex ops |
+| [trnblas](https://github.com/scttfrdmn/trnblas) | BLAS operations |
+| [trnsolver](https://github.com/scttfrdmn/trnsolver) | Linear solvers |
+| [trnrand](https://github.com/scttfrdmn/trnrand) | Random number generation |
+| [trnsparse](https://github.com/scttfrdmn/trnsparse) | Sparse operations |
+
+## License
+
+Apache 2.0 — Copyright 2026 Scott Friedman

trntensor-0.1.1.dist-info/RECORD

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+trntensor-0.1.1.dist-info/top_level.txt,sha256=vm6Xeocl3X1Vw2abMEK5vGR7i1P-FPPilMvqoXeTP3E,10
+trntensor-0.1.1.dist-info/RECORD,,

trntensor-0.1.1.dist-info/WHEEL

@@ -0,0 +1,5 @@
+Wheel-Version: 1.0
+Generator: setuptools (82.0.1)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

trntensor-0.1.1.dist-info/licenses/LICENSE

@@ -0,0 +1,201 @@
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trntensor-0.1.1.dist-info/top_level.txt

@@ -0,0 +1 @@
+trntensor