{ "info": { "author": "Danny Broberg, Bharat Medasani, Nils Zimmerman", "author_email": "mbkumar@gmail.com", "bugtrack_url": null, "classifiers": [ "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Operating System :: OS Independent", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.6", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Information Analysis", "Topic :: Scientific/Engineering :: Physics", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "=====\nPyCDT\n=====\n\nPython Charge Defects Toolkit (PyCDT) is a python package aimed at making \ncharged defects modeling simpler, high throughput ready, and also accessible \nto researchers who don't have the required background. PyCDT can handle\nthermodynamic calculations and error corrections in the context of periodic\nboundary condition density functional calculations of charged defects in \nsemiconductors and insulators. It can also generate the inputs for required \nDFT calculations and can process the output of the DFT calculations.\nThe code is modular and any DFT code can be integrated into PyCDT for defect \ncalculations. \n\nRequirements\n------------\nPyCDT requires pymatgen (and its dependencies) and optionally sxdefectalign packages.\n\nSource Code\n------------\nIf not available already, use the following steps.\n\n#. Install `git `_, if not already packaged with your system.\n\n#. Download the pycdt source code using the command::\n\n git clone https://bitbucket.org/mbkumar/pycdt.git\n\nInstallation\n------------\n1. Navigate to pycdt root directory::\n\n cd pycdt\n\n2. Install the code, using the command::\n\n python setup.py install\n\n The command tries to obtain the required packages and their dependencies and install them automatically.\n Access to root may be needed if ``virtualenv`` is not used.\n\n3. The package can be installed at non-standard locations using the command::\n\n python setup.py install --prefix PYCDT_INSTALL_DIR\n\n where PYCDT_INSTALL_DIR is your choice of directory. In UNIX/Linux environments,\n add PYCDT_INSTALL_DIR to PATH and PYTHONPATH variables by the following commands::\n \n export PATH=$PATH:PYCDT_INSTALL_DIR\n export PYTHONPATH=$PYTHONPATH:PYCDT_INSTALL_DIR\n\n4. (If not set) Set the VASP pseudopotential directory in $HOME/.pmgrc.yaml as follows::\n\n VASP_PSP_DIR: \n\n5. (If not set) Set the Materials Project API key in $HOME/.pmgrc.yaml as follows::\n\n MAPI_KEY: \n\n\n\nExamples\n--------\n\nFrom the pycdt root folder, go to examples folder by typing::\n\n cd examples\n\nQuestions?\n----------\nPost your questions on `PyCDT forum `_.", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "", "keywords": "", "license": "MIT", "maintainer": "Bharat Medasani", "maintainer_email": "mbkumar@gmail.com", "name": "pycdt", "package_url": "https://pypi.org/project/pycdt/", "platform": "", "project_url": "https://pypi.org/project/pycdt/", "project_urls": null, "release_url": "https://pypi.org/project/pycdt/2.0.2/", "requires_dist": null, "requires_python": "", "summary": "PyCDT is a python package to facilitate DFT calculations for point defects in solids", "version": "2.0.2" }, "last_serial": 5253886, "releases": { "0.8.0": [ { "comment_text": "", "digests": { "md5": "6c9acc26a1fb5b62ff7ff08a487b6ad5", "sha256": "cd8eefa5fec3462cc2e39f0bef57d52f049006958f2e192cd579b2e4679dc3bb" }, "downloads": -1, "filename": "pycdt-0.8.0.tar.gz", "has_sig": false, "md5_digest": "6c9acc26a1fb5b62ff7ff08a487b6ad5", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 57881, "upload_time": "2017-04-19T00:34:30", "url": "https://files.pythonhosted.org/packages/d6/1f/52031e2783208d1f525cc4043a14f2026da3095148893363b86bf5e74138/pycdt-0.8.0.tar.gz" } ], "1.5.0": [ { "comment_text": "", "digests": { "md5": "4c5371adde8368f52aa0de8217f52899", "sha256": "a4a041b1a6234180489b4c2f287bbcd0d94b22d9cdf19ea080a27f848b806884" }, "downloads": -1, "filename": "pycdt-1.5.0.tar.gz", "has_sig": false, "md5_digest": "4c5371adde8368f52aa0de8217f52899", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 58127, "upload_time": "2017-12-15T23:01:01", "url": "https://files.pythonhosted.org/packages/8f/3a/60506dc7c954f338d2c4b5adb42f23dcb5742221f719cffc12f6e46bf3c4/pycdt-1.5.0.tar.gz" } ], "1.6.0": [ { "comment_text": "", "digests": { "md5": "3da9919294e572dc525b014bf1289a6f", "sha256": "e4f1235c6061b1c4cace1874a55af6478971946970f6fee5f9578cdcf499f883" }, "downloads": -1, "filename": "pycdt-1.6.0.tar.gz", "has_sig": false, "md5_digest": "3da9919294e572dc525b014bf1289a6f", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 58797, "upload_time": "2018-03-01T18:41:28", "url": "https://files.pythonhosted.org/packages/c0/16/5d44613e73a53c112a43d025ebe6c06d84aed3e9e2a83e9d50e5cd524b18/pycdt-1.6.0.tar.gz" } ], "2.0.0": [ { "comment_text": "", "digests": { "md5": "e38b545706f05dfaf53d48349ff641dc", "sha256": "c3dd981e41ad2d1d2d244c8d833b4b9b1e5f9581af60b3e33cb60932cc748183" }, "downloads": -1, "filename": "pycdt-2.0.0.tar.gz", "has_sig": false, "md5_digest": "e38b545706f05dfaf53d48349ff641dc", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 68139, "upload_time": "2019-05-10T17:06:34", "url": "https://files.pythonhosted.org/packages/d2/40/1f3b7aaee4044ca627f25a515a251d2dc90b8202bb281b77cabd8e307d02/pycdt-2.0.0.tar.gz" } ], "2.0.1": [ { "comment_text": "", "digests": { "md5": "d9f316f8fedb43b109c0bdfca4139bdd", "sha256": "1035be36b5dc9a0faeb911fdc512f3d8723100f1397725c68bef747e6cd994e7" }, "downloads": -1, "filename": "pycdt-2.0.1.tar.gz", "has_sig": false, "md5_digest": "d9f316f8fedb43b109c0bdfca4139bdd", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 68173, "upload_time": "2019-05-10T17:31:42", "url": "https://files.pythonhosted.org/packages/b8/ae/828f0471a5f9d41aac3c51bebfab8540bbec8d89d5cc52821db8c8c104de/pycdt-2.0.1.tar.gz" } ], "2.0.2": [ { "comment_text": "", "digests": { "md5": "247f202cf8424882f2967215ce49b46c", "sha256": "45ef17c4da3369ee916942ae0daa19a4c9472724659aa5e5536aa5aabc593423" }, "downloads": -1, "filename": "pycdt-2.0.2.tar.gz", "has_sig": false, "md5_digest": "247f202cf8424882f2967215ce49b46c", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 68146, "upload_time": "2019-05-10T20:11:45", "url": "https://files.pythonhosted.org/packages/37/8d/409974de838a3f807ff2738af48572a98c140785848fecc3aa34eee3e949/pycdt-2.0.2.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "247f202cf8424882f2967215ce49b46c", "sha256": "45ef17c4da3369ee916942ae0daa19a4c9472724659aa5e5536aa5aabc593423" }, "downloads": -1, "filename": "pycdt-2.0.2.tar.gz", "has_sig": false, "md5_digest": "247f202cf8424882f2967215ce49b46c", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 68146, "upload_time": "2019-05-10T20:11:45", "url": "https://files.pythonhosted.org/packages/37/8d/409974de838a3f807ff2738af48572a98c140785848fecc3aa34eee3e949/pycdt-2.0.2.tar.gz" } ] }