{ "info": { "author": "", "author_email": "", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Operating System :: OS Independent", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3 :: Only", "Topic :: Scientific/Engineering :: Physics" ], "description": "hiPhive\n=======\n\n**hiPhive** is a tool for efficiently extracting high-order force constants\nfrom atomistic simulations, most commonly density functional theory\ncalculations. A detailed description of the functionality provided as well as an\nextensive tutorial can be found in the\n`user guide `_\n\n**hiPhive** is written in Python, which allows\neasy integration with countless first-principles codes and analysis tools\naccessible in Python, and allows for a simple and intuitive user interface. For\nexample using the following snippet one can train a force constant potential:\n\n.. code-block:: python\n\n cs = ClusterSpace(primitive_cell, cutoffs)\n sc = StructureContainer(cs, list_of_training_structure)\n opt = Optimizer(sc.get_fit_data())\n opt.train()\n fcp = ForceConstantPotential(cs, opt.parameters)\n\nafter wich it can be used in various ways, e.g., for generating phonon\ndispersions, computing phonon lifetimes, or running molecular dynamics\nsimulations.\n\n\nInstallation\n------------\n**hiPhive** can be installed via `pip`::\n\n pip3 install hiphive\n\nIf you want to get the absolutely latest (development) version you can clone the repo and then install **hiPhive** via::\n\n git clone git@gitlab.com:materials-modeling/hiphive.git\n cd hiphive\n python3 setup.py install --user\n\n**hiPhive** requires Python3 and invokes functionality from\nseveral external libraries including the\n`atomic simulation environment `_,\n`spglib `_ and\n`SymPy `_.\nPlease note that the dependency on\n`scikit-learn `_\nis not enforced during installation via `pip`.\nPlease consult the\n`installation section of the user guide `_\nfor details.\n\n\nAuthors\n-------\n* Fredrik Eriksson\n* Erik Fransson\n* Paul Erhart\n\n**hiPhive** has been developed at Chalmers University of Technology in\nGothenburg, Sweden, in the\n`Materials and Surface Theory division `_\nat the Department of Physics.\n\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "http://hiphive.materialsmodeling.org/", "keywords": "", "license": "", "maintainer": "The hiPhive developers team", "maintainer_email": "hiphive@materialsmodeling.org", "name": "hiphive", "package_url": "https://pypi.org/project/hiphive/", "platform": "unix", "project_url": "https://pypi.org/project/hiphive/", "project_urls": { "Homepage": "http://hiphive.materialsmodeling.org/" }, "release_url": 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