{ "info": { "author": "Lucas Hale", "author_email": "lucas.hale@nist.gov", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "Natural Language :: English", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3.6", "Topic :: Scientific/Engineering :: Physics" ], "description": "AtomMan\n=======\n\nAtomistic Manipulation Toolkit\n\nAtomMan: the Atomistic Manipulation Toolkit is a Python library for\ncreating, representing, manipulating, and analyzing large-scale atomic\nsystems of atoms. The focus of the package is to facilitate the rapid design\nand development of simulations that are fully documented and easily adaptable\nto new potentials, configurations, etc. The code has no requirements that\nlimit which systems it can be used on, i.e. it should work on Linux, Mac and\nWindows computers.\n\nFeatures:\n\n1. Allows for efficient and fast calculations on millions of atoms, each with\n many freely defined per-atom properties.\n\n2. Built-in tools for generating and analyzing crystalline defects, such as\n point defects, stacking faults, and dislocations.\n\n4. Call LAMMPS directly from Python and instantly retrieve the resulting data\n or LAMMPS error statement.\n\n5. Easily convert systems to/from the other Python atomic representations, such\n as ase.Atoms and pymatgen.Structure.\n\n6. Can read and dump crystal structure information from a number of formats,\n such as LAMMPS data and dump files, and POSCAR.\n\n7. Built-in unit conversions.\n\nInstallation\n------------\n\nAs of version 1.2, the atomman package is Python 2/3 compatible.\n\nThe latest release can be installed using pip::\n\n pip install atomman\n\nFor Windows users, it is recommended to use an Anaconda distribution and use\nconda to install numpy, scipy, matplotlib, pandas and cython prior to\ninstalling atomman.\n\nAlternatively, all code and documentation can be downloaded from GitHub.\n\n- The stable releases are available at\n `https://github.com/usnistgov/atomman `__.\n\n- The working development versions are at\n `https://github.com/lmhale99/atomman `__.\n\nDocumentation\n-------------\n\nWeb-based documentation for the atomman package is available at\n`https://www.ctcms.nist.gov/potentials/atomman `__.\n\nSource code for the documentation can be found in the\n`github doc directory `__.\nThe doc directory contains the information both as the source RestructuredText\nfiles and as unformatted HTML. If you download a copy, you can view the HTML\nversion offline by\n\n cd {atomman_path}/doc/html\n python -m http.server (for python 3)\n python -m SimpleHttpServer (for python 2)\n\nThen, opening localhost:8000 in a web browser.\n\nThe documentation consists of two main components:\n\n1. **Tutorial Jupyter Notebooks:**\n `Online html version `__,\n `Downloadable Notebook version `__.\n The tutorials starting with ##. provide a general overview/example of the\n various capabilities. The tutorials starting with ##.#. give more detailed\n descriptions and list options available to the tools mentioned in the\n overview tutorials.\n\n2. **Code Documentation:**\n `Online html version `__.\n This provides a rendering of the Python docstrings for the included\n functions and classes.\n\nRequired packages\n-----------------\n\nThis is a list of the required Python packages\n\n- `xmltodict `__\n\n- `DataModelDict `__\n\n- `numericalunits `__\n\n- `numpy `__\n\n- `scipy `__\n\n- `pandas `__\n\n- `matplotlib `__\n\n- `cython `__\n\n- `requests `__\n\n- `toolz `__\n\nOptional packages\n-----------------\n\nThis is a list of additional Python packages that can add functionality\n\n- `diffpy.Structure `__:\n CIF reader. Required for loading systems from CIF files.\n\n- `ase `__:\n The Atomic Simulation Environment for interacting with small systems\n and DFT calculations. Required for converting to/from ase.Atoms objects.\n\n- `pymatgen `__:\n The Python Materials Genomics package used by the Materials\n Project for DFT calculations. 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