hamiltonian-vqe-kit 0.1.0__tar.gz

hamiltonian_vqe_kit-0.1.0/LICENSE

@@ -0,0 +1,190 @@
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hamiltonian_vqe_kit-0.1.0/PKG-INFO

@@ -0,0 +1,154 @@
+Metadata-Version: 2.4
+Name: hamiltonian-vqe-kit
+Version: 0.1.0
+Summary: Validated, honest VQE and ADAPT-VQE toolkit for chemical accuracy and honest cost accounting
+Author-email: Ashraf Khan <research@appliedquantum.ai>
+License-Expression: Apache-2.0
+Project-URL: Homepage, https://github.com/aashiq-parinda/hamiltonian-vqe-kit
+Project-URL: Repository, https://github.com/aashiq-parinda/hamiltonian-vqe-kit
+Project-URL: Issues, https://github.com/aashiq-parinda/hamiltonian-vqe-kit/issues
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Typing :: Typed
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=1.24.0
+Requires-Dist: scipy>=1.10.0
+Provides-Extra: dev
+Requires-Dist: pytest>=7.4.0; extra == "dev"
+Requires-Dist: pytest-cov>=4.1.0; extra == "dev"
+Requires-Dist: ruff>=0.1.0; extra == "dev"
+Requires-Dist: mypy>=1.6.0; extra == "dev"
+Requires-Dist: pre-commit>=3.5.0; extra == "dev"
+Provides-Extra: chemistry
+Requires-Dist: pyscf>=2.4.0; platform_system != "Windows" and extra == "chemistry"
+Requires-Dist: openfermion>=1.6.0; extra == "chemistry"
+Provides-Extra: ml
+Requires-Dist: torch>=2.0.0; extra == "ml"
+Provides-Extra: exporters
+Requires-Dist: qiskit>=1.0.0; extra == "exporters"
+Requires-Dist: pennylane>=0.35.0; extra == "exporters"
+Requires-Dist: cirq-core>=1.3.0; extra == "exporters"
+Provides-Extra: all
+Requires-Dist: hamiltonian-vqe-kit[chemistry,dev,exporters,ml]; extra == "all"
+Dynamic: license-file
+
+# Hamiltonian VQE Kit (`hvk`)
+
+[![CI](https://github.com/aashiq-parinda/hamiltonian-vqe-kit/actions/workflows/ci.yml/badge.svg)](https://github.com/aashiq-parinda/hamiltonian-vqe-kit/actions)
+[![License: Apache-2.0](https://img.shields.io/badge/License-Apache--2.0-blue.svg)](LICENSE)
+[![Python: 3.10+](https://img.shields.io/badge/python-3.10%2B-blue)](https://www.python.org/)
+[![Prior Work DOI](https://img.shields.io/badge/Prior%20Work-10.5281%2Fzenodo.22013110-blue.svg)](https://doi.org/10.5281/zenodo.22013110)
+[![Code Style: Ruff](https://img.shields.io/badge/code%20style-ruff-000000.svg)](https://github.com/astral-sh/ruff)
+[![Type Checked: Mypy](https://img.shields.io/badge/type%20checked-mypy-blue.svg)](https://mypy-lang.org/)
+
+**Hamiltonian VQE Kit (`hvk`)** is an open-source, scientifically validated toolkit designed to take any molecular or qubit Hamiltonian and synthesize a diagnosed VQE / ADAPT-VQE workflow capable of achieving **chemical accuracy ($\le 1.6\,\text{mHa}$ vs. Full Configuration Interaction / FCI)** with strict, verifiable accounting of quantum simulation cost.
+
+---
+
+## 📌 Core Modules
+
+| Module | Purpose |
+| :--- | :--- |
+| **`hvk.chemistry`** | PySCF & OpenFermion Hamiltonian loaders, Jordan-Wigner transformation, Pauli parsing, FCI & HF reference solutions |
+| **`hvk.audit`** | Hamiltonian 2-body interaction graph analysis and wasted CNOT audit vs. rigid hardware-efficient ansätze (HEA) |
+| **`hvk.adapt`** | Exact ADAPT-VQE engine with fermionic/qubit operator pools, commutator gradients, and strict measurement tracking |
+| **`hvk.ansatz`** | Deterministic, connected sparse ansatz generator derived directly from Hamiltonian interaction topology |
+| **`hvk.init`** | Principled statevector initializers (Random, Hartree-Fock, Perturbation-Adjusted HF, Guarded Residual ML) |
+| **`hvk.diagnostics`** | Barren plateau gradient variance analyzers and realistic NISQ energy-error-under-noise benchmarks |
+| **`hvk.exporters`** | Zero-overhead circuit and operator export to Qiskit, PennyLane, and Cirq |
+| **`hvk.cli`** | Unified command-line interface (`hvk audit | adapt | build | init | diagnose | benchmark`) |
+
+---
+
+## ⚖️ Non-Negotiable Honesty Rules
+
+This repository operates under strict scientific reproducibility constraints:
+
+1. **Zero Hardcoded Numbers**: Every metric, iteration count, and energy reported in documentation or tables must be generated by verifiable scripts in `benchmarks/results/` recording random seed, commit hash, and dependency versions.
+2. **FCI/PySCF Parity**: All molecular test systems ($H_2$, $\text{LiH}$, $\text{BeH}_2$, $H_4$ chain) must be validated directly against PySCF Hartree-Fock and FCI exact ground states. Tests fail if reference energies diverge.
+3. **Core is 100% Non-ML**: The core toolkit operates with standard numerical computing dependencies (`numpy`, `scipy`). Machine learning models are strictly optional extras (`pip install hvk[ml]`).
+4. **Honest Baseline Comparisons**: ML components must be compared head-to-head against exact non-ML and simple heuristic methods. If ML does not win, the null or negative result will be reported plainly.
+5. **Guarded Residual Initializer**: The residual-ML initializer is explicitly *guarded*, not guaranteed: it evaluates energy at $\boldsymbol{\theta}_{\text{HF}}$ and $\boldsymbol{\theta}_{\text{HF}} + \Delta\boldsymbol{\theta}$, returns the lower energy, and falls back to PA-HF when an explicit out-of-distribution (OOD) criterion is triggered.
+6. **Physical Noise Metric**: Noise benchmarks measure **ENERGY ERROR under noise vs. the exact ground state** with confidence intervals. State fidelity vs. ideal state is only reported if explicitly labeled as such.
+7. **Strict Measurement Accounting**: ADAPT execution tracks every energy evaluation, commutator measurement, and appended operator using documented, deterministic counting conventions.
+8. **Code Quality Standards**: 100% type annotations, comprehensive docstrings, clean `ruff` and `mypy` audits, unit tests for every public function, and test coverage $> 85\%$.
+
+---
+
+## ⚡ Quickstart
+
+### Installation
+
+```bash
+# Core package (zero ML overhead)
+pip install hamiltonian-vqe-kit
+
+# With optional chemistry and dev dependencies
+pip install "hamiltonian-vqe-kit[chemistry,dev]"
+
+# With optional machine learning extensions
+pip install "hamiltonian-vqe-kit[ml]"
+```
+
+### Command-Line Interface (CLI)
+
+```bash
+# 1. Audit Hamiltonian locality and interaction graph
+hvk audit H2
+
+# 2. Run exact ADAPT-VQE toward chemical accuracy (<= 1.6 mHa)
+hvk adapt LiH --accuracy 0.0016
+
+# 3. Build a sparse ansatz from the interaction graph
+hvk build BeH2
+
+# 4. Run barren plateau diagnostic
+hvk diagnose H4
+
+# 5. Execute full reproducible multi-molecule benchmark suite
+hvk benchmark --output-dir benchmarks/results
+```
+
+---
+
+## ⚠️ Limitations and Known Failures
+
+*This section is continuously updated as empirical benchmarks are evaluated.*
+
+- **Phase 0 Status**: Initial repository scaffolding and packaging phase. Core chemistry validation (Phase 1) is currently queued.
+- **Qubit Active Space Boundaries**: Phase 1 through Phase 4 focus on small-molecule STO-3G active spaces ($N \le 8$ qubits). Systems exceeding 8 qubits require frozen-core approximations or extended basis set loaders.
+- **Physical Noise Assumptions**: Energy-error-under-noise simulation in Phase 4 models quantum channels via stochastic Kraus operators; cross-talk and drift are not modeled in initial releases.
+
+---
+
+## 📜 Prior Work & Citation
+
+If you use this toolkit in your research, please cite:
+
+```bibtex
+@software{khan2026hvk,
+  author    = {Ashraf Khan},
+  title     = {Hamiltonian VQE Kit: Validated, Honest VQE and ADAPT-VQE Toolkit},
+  year      = {2026},
+  publisher = {GitHub},
+  version   = {0.1.0},
+  url       = {https://github.com/aashiq-parinda/hamiltonian-vqe-kit}
+}
+```
+
+This project builds upon foundational theoretical and architectural insights pre-registered in:
+* Ashraf Khan (2026). *Rigorous Generalization Study: Transformer-Accelerated VQE Warm-Starting Across Multi-Molecule Families.* [Zenodo Record #22013110](https://doi.org/10.5281/zenodo.22013110).
+
+---
+
+## 📄 License
+
+Licensed under the Apache License, Version 2.0 (the "License"). See [`LICENSE`](LICENSE) for details.

hamiltonian_vqe_kit-0.1.0/README.md

@@ -0,0 +1,112 @@
+# Hamiltonian VQE Kit (`hvk`)
+
+[![CI](https://github.com/aashiq-parinda/hamiltonian-vqe-kit/actions/workflows/ci.yml/badge.svg)](https://github.com/aashiq-parinda/hamiltonian-vqe-kit/actions)
+[![License: Apache-2.0](https://img.shields.io/badge/License-Apache--2.0-blue.svg)](LICENSE)
+[![Python: 3.10+](https://img.shields.io/badge/python-3.10%2B-blue)](https://www.python.org/)
+[![Prior Work DOI](https://img.shields.io/badge/Prior%20Work-10.5281%2Fzenodo.22013110-blue.svg)](https://doi.org/10.5281/zenodo.22013110)
+[![Code Style: Ruff](https://img.shields.io/badge/code%20style-ruff-000000.svg)](https://github.com/astral-sh/ruff)
+[![Type Checked: Mypy](https://img.shields.io/badge/type%20checked-mypy-blue.svg)](https://mypy-lang.org/)
+
+**Hamiltonian VQE Kit (`hvk`)** is an open-source, scientifically validated toolkit designed to take any molecular or qubit Hamiltonian and synthesize a diagnosed VQE / ADAPT-VQE workflow capable of achieving **chemical accuracy ($\le 1.6\,\text{mHa}$ vs. Full Configuration Interaction / FCI)** with strict, verifiable accounting of quantum simulation cost.
+
+---
+
+## 📌 Core Modules
+
+| Module | Purpose |
+| :--- | :--- |
+| **`hvk.chemistry`** | PySCF & OpenFermion Hamiltonian loaders, Jordan-Wigner transformation, Pauli parsing, FCI & HF reference solutions |
+| **`hvk.audit`** | Hamiltonian 2-body interaction graph analysis and wasted CNOT audit vs. rigid hardware-efficient ansätze (HEA) |
+| **`hvk.adapt`** | Exact ADAPT-VQE engine with fermionic/qubit operator pools, commutator gradients, and strict measurement tracking |
+| **`hvk.ansatz`** | Deterministic, connected sparse ansatz generator derived directly from Hamiltonian interaction topology |
+| **`hvk.init`** | Principled statevector initializers (Random, Hartree-Fock, Perturbation-Adjusted HF, Guarded Residual ML) |
+| **`hvk.diagnostics`** | Barren plateau gradient variance analyzers and realistic NISQ energy-error-under-noise benchmarks |
+| **`hvk.exporters`** | Zero-overhead circuit and operator export to Qiskit, PennyLane, and Cirq |
+| **`hvk.cli`** | Unified command-line interface (`hvk audit | adapt | build | init | diagnose | benchmark`) |
+
+---
+
+## ⚖️ Non-Negotiable Honesty Rules
+
+This repository operates under strict scientific reproducibility constraints:
+
+1. **Zero Hardcoded Numbers**: Every metric, iteration count, and energy reported in documentation or tables must be generated by verifiable scripts in `benchmarks/results/` recording random seed, commit hash, and dependency versions.
+2. **FCI/PySCF Parity**: All molecular test systems ($H_2$, $\text{LiH}$, $\text{BeH}_2$, $H_4$ chain) must be validated directly against PySCF Hartree-Fock and FCI exact ground states. Tests fail if reference energies diverge.
+3. **Core is 100% Non-ML**: The core toolkit operates with standard numerical computing dependencies (`numpy`, `scipy`). Machine learning models are strictly optional extras (`pip install hvk[ml]`).
+4. **Honest Baseline Comparisons**: ML components must be compared head-to-head against exact non-ML and simple heuristic methods. If ML does not win, the null or negative result will be reported plainly.
+5. **Guarded Residual Initializer**: The residual-ML initializer is explicitly *guarded*, not guaranteed: it evaluates energy at $\boldsymbol{\theta}_{\text{HF}}$ and $\boldsymbol{\theta}_{\text{HF}} + \Delta\boldsymbol{\theta}$, returns the lower energy, and falls back to PA-HF when an explicit out-of-distribution (OOD) criterion is triggered.
+6. **Physical Noise Metric**: Noise benchmarks measure **ENERGY ERROR under noise vs. the exact ground state** with confidence intervals. State fidelity vs. ideal state is only reported if explicitly labeled as such.
+7. **Strict Measurement Accounting**: ADAPT execution tracks every energy evaluation, commutator measurement, and appended operator using documented, deterministic counting conventions.
+8. **Code Quality Standards**: 100% type annotations, comprehensive docstrings, clean `ruff` and `mypy` audits, unit tests for every public function, and test coverage $> 85\%$.
+
+---
+
+## ⚡ Quickstart
+
+### Installation
+
+```bash
+# Core package (zero ML overhead)
+pip install hamiltonian-vqe-kit
+
+# With optional chemistry and dev dependencies
+pip install "hamiltonian-vqe-kit[chemistry,dev]"
+
+# With optional machine learning extensions
+pip install "hamiltonian-vqe-kit[ml]"
+```
+
+### Command-Line Interface (CLI)
+
+```bash
+# 1. Audit Hamiltonian locality and interaction graph
+hvk audit H2
+
+# 2. Run exact ADAPT-VQE toward chemical accuracy (<= 1.6 mHa)
+hvk adapt LiH --accuracy 0.0016
+
+# 3. Build a sparse ansatz from the interaction graph
+hvk build BeH2
+
+# 4. Run barren plateau diagnostic
+hvk diagnose H4
+
+# 5. Execute full reproducible multi-molecule benchmark suite
+hvk benchmark --output-dir benchmarks/results
+```
+
+---
+
+## ⚠️ Limitations and Known Failures
+
+*This section is continuously updated as empirical benchmarks are evaluated.*
+
+- **Phase 0 Status**: Initial repository scaffolding and packaging phase. Core chemistry validation (Phase 1) is currently queued.
+- **Qubit Active Space Boundaries**: Phase 1 through Phase 4 focus on small-molecule STO-3G active spaces ($N \le 8$ qubits). Systems exceeding 8 qubits require frozen-core approximations or extended basis set loaders.
+- **Physical Noise Assumptions**: Energy-error-under-noise simulation in Phase 4 models quantum channels via stochastic Kraus operators; cross-talk and drift are not modeled in initial releases.
+
+---
+
+## 📜 Prior Work & Citation
+
+If you use this toolkit in your research, please cite:
+
+```bibtex
+@software{khan2026hvk,
+  author    = {Ashraf Khan},
+  title     = {Hamiltonian VQE Kit: Validated, Honest VQE and ADAPT-VQE Toolkit},
+  year      = {2026},
+  publisher = {GitHub},
+  version   = {0.1.0},
+  url       = {https://github.com/aashiq-parinda/hamiltonian-vqe-kit}
+}
+```
+
+This project builds upon foundational theoretical and architectural insights pre-registered in:
+* Ashraf Khan (2026). *Rigorous Generalization Study: Transformer-Accelerated VQE Warm-Starting Across Multi-Molecule Families.* [Zenodo Record #22013110](https://doi.org/10.5281/zenodo.22013110).
+
+---
+
+## 📄 License
+
+Licensed under the Apache License, Version 2.0 (the "License"). See [`LICENSE`](LICENSE) for details.

hamiltonian_vqe_kit-0.1.0/pyproject.toml

@@ -0,0 +1,133 @@
+[build-system]
+requires = ["setuptools>=68.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "hamiltonian-vqe-kit"
+version = "0.1.0"
+description = "Validated, honest VQE and ADAPT-VQE toolkit for chemical accuracy and honest cost accounting"
+readme = "README.md"
+requires-python = ">=3.10"
+license = "Apache-2.0"
+authors = [
+    { name = "Ashraf Khan", email = "research@appliedquantum.ai" }
+]
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "Intended Audience :: Science/Research",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Typing :: Typed",
+]
+dependencies = [
+    "numpy>=1.24.0",
+    "scipy>=1.10.0",
+]
+
+[project.optional-dependencies]
+dev = [
+    "pytest>=7.4.0",
+    "pytest-cov>=4.1.0",
+    "ruff>=0.1.0",
+    "mypy>=1.6.0",
+    "pre-commit>=3.5.0",
+]
+chemistry = [
+    "pyscf>=2.4.0; platform_system != 'Windows'",
+    "openfermion>=1.6.0",
+]
+ml = [
+    "torch>=2.0.0",
+]
+exporters = [
+    "qiskit>=1.0.0",
+    "pennylane>=0.35.0",
+    "cirq-core>=1.3.0",
+]
+all = [
+    "hamiltonian-vqe-kit[dev,chemistry,ml,exporters]",
+]
+
+[project.scripts]
+hvk = "hvk.cli:main"
+
+[project.urls]
+Homepage = "https://github.com/aashiq-parinda/hamiltonian-vqe-kit"
+Repository = "https://github.com/aashiq-parinda/hamiltonian-vqe-kit"
+Issues = "https://github.com/aashiq-parinda/hamiltonian-vqe-kit/issues"
+
+[tool.setuptools.packages.find]
+where = ["src"]
+
+[tool.setuptools.package-data]
+hvk = ["py.typed"]
+
+[tool.ruff]
+line-length = 100
+target-version = "py310"
+
+[tool.ruff.lint]
+select = [
+    "E",   # pycodestyle errors
+    "W",   # pycodestyle warnings
+    "F",   # pyflakes
+    "I",   # isort
+    "B",   # flake8-bugbear
+    "C4",  # flake8-comprehensions
+    "UP",  # pyupgrade
+    "ARG", # flake8-unused-arguments
+]
+ignore = [
+    "E501", # line too long (handled by formatter)
+]
+
+[tool.ruff.format]
+quote-style = "double"
+indent-style = "space"
+
+[tool.mypy]
+python_version = "3.10"
+warn_return_any = true
+warn_unused_configs = false
+disallow_untyped_defs = true
+disallow_incomplete_defs = true
+check_untyped_defs = true
+no_implicit_optional = true
+warn_redundant_casts = true
+warn_unused_ignores = true
+
+[[tool.mypy.overrides]]
+module = [
+    "pyscf.*",
+    "openfermion.*",
+    "qiskit.*",
+    "pennylane.*",
+    "cirq.*",
+    "scipy.*",
+]
+ignore_missing_imports = true
+
+[tool.pytest.ini_options]
+minversion = "7.0"
+addopts = "-ra -q --strict-markers"
+testpaths = ["tests"]
+pythonpath = ["src"]
+
+[tool.coverage.run]
+source = ["hvk"]
+branch = true
+
+[tool.coverage.report]
+fail_under = 85.0
+show_missing = true
+exclude_lines = [
+    "pragma: no cover",
+    "def __repr__",
+    "raise NotImplementedError",
+    "if __name__ == .__main__.:",
+    "if TYPE_CHECKING:",
+]

hamiltonian_vqe_kit-0.1.0/setup.cfg

@@ -0,0 +1,4 @@
+[egg_info]
+tag_build = 
+tag_date = 0
+