{
    "info": {
        "author": "Rudi Plesch",
        "author_email": "rudi.plesch@1qbit.com",
        "bugtrack_url": null,
        "classifiers": [
            "License :: OSI Approved :: Apache Software License",
            "Operating System :: OS Independent",
            "Programming Language :: Python :: 3"
        ],
        "description": "![logo](http://1qbit.com/wp-content/uploads/2019/05/1qbitlogo.png \"1QBit is awesome!\")\n\n# OpenQEMIST\n[![Build Status](https://travis-ci.com/1QB-Information-Technologies/openqemist.svg?token=zt4rNJ8MTUGcpVsToGyy&branch=master)](https://travis-ci.com/1QB-Information-Technologies/openqemist)\n\nHarnessing the combined power of emerging quantum computing technologies and\nstate-of-the-art classical techniques, the Quantum-Enabled Molecular ab Initio\nSimulation Toolkit, or QEMIST, is 1QBit\u2019s innovative solution to a fundamental\nand intractable problem in chemistry: ab initio simulation of molecules.\n\nQEMIST is designed to enable the accurate calculation of molecular properties by\nleveraging advanced problem decomposition (PD) techniques and quantum computing.\nThe variety of PD techniques implemented in QEMIST enables massively parallel\nsimulations by breaking down a computational chemistry task into smaller,\nindependent subproblems. These subproblems can use a combination of interfaces\nto various classical and quantum solvers to achieve a higher level of accuracy\nfor large-scale, practical molecular simulations.\n\nOpenQEMIST provides access to a portion of the functionalities of QEMIST as\nopen source software under an Apache 2.0 license. For more information about the\nfull functionality of QEMIST and to obtain additional information, please\nconsult our main [product page](https://1qbit.com/qemist).\n\n## Installation\n### Installation with pip\nThe simplest way to install the package is to use pip.\n\n`pip install openqemist`\n\nBefore using the Microsoft Q# integration, follow the setup\n[instructions](https://docs.microsoft.com/en-us/quantum/install-guide/?view=qsharp-preview)\nfor installing the .NET Core SDK and the Microsoft IQ# module.\n\n### Installation from source\nTo install OpenQEMIST from source, simply clone the GitHub repo and add the package\nto your ``PYTHONPATH``. The dependencies for running the project are the Microsoft\n.NET Core SDK, IQ#, and qsharp packages as well as pyscf, numpy, and scipy. The\nmost current list of dependencies, as well as dependencies for building the documentation\ncan be found in the [Dockerfile](./docker_images/Dockerfile).\n\n## Getting started\n\nTo get started, install the package, then see the [Jupyter notebooks](./examples/)\nfor example usage.\n\n## Contents of the repository\n\nDetails the organization of this repository and the contents of each folder.\n\n- **benchmarks** :\nLong-running tests for the performance of algorithms on larger molecules\n\n- **docker_images** :\nThe docker image that can be used to run the package.\n\n- **cont_integration** :\nTools and script for continuous integration (versioning, automated testing, and updating documentation)\n\n- **docs** :\nSource code documentation and user documentation\n\n- **examples** :\nExamples and tutorials to learn how to use the different functionalities of the library\n\n- **openqemist** :\nThe Python package\n\n## Architechture of OpenQEMIST\nOpenQEMIST is organized into three layers: problem decomposition, electronic\nstructure solvers, and hardware backends. The problem decomposition layer is\nresponsible for splitting the input molecule into smaller subproblems and\ntreating these using one particular eigenvalue solver (conceivably, fragments\ncould be treated using multiple solvers), then processing these results into an\noverall output energy. Some electronic structure solvers use classical methods,\nwhile others use wrappers over quantum algorithms running on quantum computing\nemulators and simulators from quantum platform providers. The quantum solver\nbackend layer implements a common interface over libraries, emulators, and\nsimulators of quantum hardware.\n\nAs OpenQEMIST includes only a portion of the functionalities incorporated in QEMIST, DMET\nis the only problem decomposition technique open sourced in our initial release.\nThis release includes the Full CI and coupled-cluster with single and double\nexcitations (CCSD) electronic structure solvers, as well as a quantum electronic\nstructure solver based on the Variational Quantum Eigensolver (VQE) algorithm.\n\nOn the hardware backend, this initial release is integrated with the Microsoft\nQuantum Development Kit for running the VQE algorithm.\n\n## Contributing\nWe welcome contributions to OpenQEMIST! Please open an issue or submit a pull request on GitHub to start the process.\n\n## Citing\nIf you use OpenQEMIST in your research, please cite\n\nTakeshi Yamazaki, Shunji Matsuura, Ali Narimani, Anushervon Saidmuradov, and Arman Zaribafiyan \"Towards the Practical Application of Near-Term Quantum Computers in Quantum Chemistry Simulations: A Problem Decomposition Approach\" Published on [arXiv](https://arxiv.org/abs/1806.01305) on Jun 4, 2018.\n\n\n_Copyright 1QBit 2019. This software is released under the Apache Software License version 2.0._\n\n\n",
        "description_content_type": "text/markdown",
        "docs_url": null,
        "download_url": "",
        "downloads": {
            "last_day": -1,
            "last_month": -1,
            "last_week": -1
        },
        "home_page": "https://github.com/1QB-Information-Technologies/openqemist",
        "keywords": "",
        "license": "",
        "maintainer": "",
        "maintainer_email": "",
        "name": "openqemist",
        "package_url": "https://pypi.org/project/openqemist/",
        "platform": "",
        "project_url": "https://pypi.org/project/openqemist/",
        "project_urls": {
            "Homepage": "https://github.com/1QB-Information-Technologies/openqemist"
        },
        "release_url": "https://pypi.org/project/openqemist/0.1.1/",
        "requires_dist": [
            "pyscf (==1.6)",
            "numpy",
            "scipy",
            "qsharp"
        ],
        "requires_python": "",
        "summary": "Quantum chemistry simulation library.",
        "version": "0.1.1"
    },
    "last_serial": 5382776,
    "releases": {
        "0.1.0": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "85e059efe329c8775c08d8ba079b74e1",
                    "sha256": "901b1cdc0b62e0caa22043b0e0f20440ac6a09e773796610c997157349a048db"
                },
                "downloads": -1,
                "filename": "openqemist-0.1.0-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "85e059efe329c8775c08d8ba079b74e1",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 64482,
                "upload_time": "2019-05-31T18:05:44",
                "url": "https://files.pythonhosted.org/packages/e4/10/eee81ff504f3be501753073b21bc7969e02284d70741cd8a807d359b36f4/openqemist-0.1.0-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "9312b97c69d1ea5ef972df34041ad388",
                    "sha256": "c0a71d7a2c354078087d6e4122c35a16d2ad109b1f31861b2a9b32e49e46bf11"
                },
                "downloads": -1,
                "filename": "openqemist-0.1.0.tar.gz",
                "has_sig": false,
                "md5_digest": "9312b97c69d1ea5ef972df34041ad388",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 29418,
                "upload_time": "2019-05-31T18:05:46",
                "url": "https://files.pythonhosted.org/packages/67/4b/5d3bdad19b894ebe42bdfe0cef4897ce55cce55a9e4b1be08e3a399d1c8e/openqemist-0.1.0.tar.gz"
            }
        ],
        "0.1.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "9bcaf4839cf43dc100506f86a48878ec",
                    "sha256": "f1994a871498b20a1cca39cf7dc4d2f90acb562c820a628855f23a329a5eef19"
                },
                "downloads": -1,
                "filename": "openqemist-0.1.1-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "9bcaf4839cf43dc100506f86a48878ec",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 76539,
                "upload_time": "2019-06-07T20:46:20",
                "url": "https://files.pythonhosted.org/packages/ed/75/dc46204be3abe1cd507109443c0567dda32f0cd774f88ebe30da1665ebcc/openqemist-0.1.1-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "910d635826c829dc14f13e0da40f2319",
                    "sha256": "ecc6c8a5a2e7d5a97e350494b6c959633c854a6408eb65615161b1bd631827bf"
                },
                "downloads": -1,
                "filename": "openqemist-0.1.1.tar.gz",
                "has_sig": false,
                "md5_digest": "910d635826c829dc14f13e0da40f2319",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 32159,
                "upload_time": "2019-06-07T20:46:22",
                "url": "https://files.pythonhosted.org/packages/19/95/30f7b6860e63d3b9267260581ccd37188312d739b609668dcb9c4b46d5e8/openqemist-0.1.1.tar.gz"
            }
        ]
    },
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "md5": "9bcaf4839cf43dc100506f86a48878ec",
                "sha256": "f1994a871498b20a1cca39cf7dc4d2f90acb562c820a628855f23a329a5eef19"
            },
            "downloads": -1,
            "filename": "openqemist-0.1.1-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "9bcaf4839cf43dc100506f86a48878ec",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": null,
            "size": 76539,
            "upload_time": "2019-06-07T20:46:20",
            "url": "https://files.pythonhosted.org/packages/ed/75/dc46204be3abe1cd507109443c0567dda32f0cd774f88ebe30da1665ebcc/openqemist-0.1.1-py3-none-any.whl"
        },
        {
            "comment_text": "",
            "digests": {
                "md5": "910d635826c829dc14f13e0da40f2319",
                "sha256": "ecc6c8a5a2e7d5a97e350494b6c959633c854a6408eb65615161b1bd631827bf"
            },
            "downloads": -1,
            "filename": "openqemist-0.1.1.tar.gz",
            "has_sig": false,
            "md5_digest": "910d635826c829dc14f13e0da40f2319",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": null,
            "size": 32159,
            "upload_time": "2019-06-07T20:46:22",
            "url": "https://files.pythonhosted.org/packages/19/95/30f7b6860e63d3b9267260581ccd37188312d739b609668dcb9c4b46d5e8/openqemist-0.1.1.tar.gz"
        }
    ]
}