{ "info": { "author": "", "author_email": "", "bugtrack_url": null, "classifiers": [ "Development Status :: 6 - Mature", "License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)", "Operating System :: OS Independent", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.4", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Topic :: Scientific/Engineering :: Physics" ], "description": "COnstrained Geometries simulate External Force\n==============================================\n\nCOGEF is an ASE module which contains tools for simulating force-induced\nbond-breaking reactions based on the COnstrained Geometries simulate External\nForce (COGEF) method (Beyer, M. K. J. Chem. Phys. 2000, 112, 7307).\n\nWebsite: https://gitedit.gitlab.io/cogef\n\n\nRequirements\n------------\n\n* Python_ 3.7\n* NumPy_ 1.16\n* ASE_ 3.18\n\n\nInstallation\n------------\n\n* Installation with pip::\n\n $ sudo pip install --upgrade pip\n $ # If you want to install ase with pip and the latest ase pypi release is\n $ # still equal to 3.17, install the newest ase version with the following\n $ # command\n $ pip install git+https://gitlab.com/ase/ase.git\n $ # In all cases you can install cogef with the next command\n $ pip install ase-cogef\n\n* Developer installation with git (when there is no need for merge requests)\n\nClone the repository::\n\n $ git clone git@gitlab.com:GitEdit/cogef.git\n\nAdd ``cogef`` folder to the $PYTHONPATH environment variable.\nAdd ``cogef/bin`` folder to the $PATH environment variable.\n\n* Developer installation with git (when you may want to create merge requests)\n\nGo to https://gitlab.com/GitEdit/cogef and fork the project, then clone it\nwith your gitlab account name::\n\n $ git clone git@gitlab.com:your-user-name/cogef.git\n\nAdd ``cogef`` folder to the $PYTHONPATH environment variable.\nAdd ``cogef/bin`` folder to the $PATH environment variable.\n\nTesting\n-------\n\nPlease run the tests::\n\n $ cogef test\n\n\nContact\n-------\n\n* Functional Nanosystems group::\n\n https://www.functional-nanosystems.uni-freiburg.de/People/PDWalter\n\n* Oliver Br\u00fcgner::\n\n oliver.bruegner@fit.uni-freiburg.de\n\n\nExample\n-------\n\nSee https://gitedit.gitlab.io/cogef/tutorials/cogef.\n\n\n.. _Python: http://www.python.org/\n.. _ASE: http://wiki.fysik.dtu.dk/ase\n.. _NumPy: http://docs.scipy.org/doc/numpy/reference/\n\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://wiki.fysik.dtu.dk/ase/cogef", "keywords": "", "license": "LGPLv2.1+", "maintainer": "GitEdit", "maintainer_email": "oliver-bruegner@web.de", "name": "ase-cogef", "package_url": "https://pypi.org/project/ase-cogef/", "platform": "unix", "project_url": "https://pypi.org/project/ase-cogef/", "project_urls": { "Homepage": "https://wiki.fysik.dtu.dk/ase/cogef" }, "release_url": "https://pypi.org/project/ase-cogef/1.0.0/", "requires_dist": [ "numpy", "ase", "sphinx ; 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