{ "info": { "author": "Sky Zhang", "author_email": "sky.atomse@gmail.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Operating System :: MacOS", "Operating System :: POSIX", "Programming Language :: Python", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Programming Language :: Python :: Implementation" ], "description": "# vasptools\ntools for vasp\n\n[![Build Status](https://travis-ci.org/atomse/vasptools.svg?branch=master)](https://travis-ci.org/atomse/vasptools)\n[![PyPI](https://img.shields.io/pypi/v/vasptools.svg?color=blue&label=vasptools)](https://pypi.org/project/vasptools)\n\n## Installation\n```python\npip install vasptools\n```\n\n## CLI mode\n```bash\n$ vasptools -h\nusage: vasptools [-h] [-p] [-ppath PATH] [-t] [-td PATH] [-s] [-D] [-V]\n subcommand ...\n\nVASPTOOLS\n\npositional arguments:\n subcommand\n potcar POTCAR\n incar INCAR\n LISTSUBCOMMAND list all sub commands, just for test\n\noptional arguments:\n -h, --help show this help message and exit\n -p, --preview preview\n -ppath PATH, --potpath PATH\n set vasppot_path, you could also set env VASPPOT\n -t, --test run test\n -td PATH, --test_dir PATH\n test_dir\n -s, --shell shell mode, exec shell script\n -D, --DEBUG debug\n -V show program's version number and exit\n$ vasptools potcar -h\nusage: vasptools potcar [-h] [-i PATH] [-d PATH] [-p PTYPE] [-l]\n [pp_names [pp_names ...]]\n\npositional arguments:\n pp_names\n\noptional arguments:\n -h, --help show this help message and exit\n -i PATH, --input PATH\n Generate POTCAR with POSCAR\n -d PATH, --dirname PATH\n directory to generate file\n -p PTYPE, --ptype PTYPE\n potcar type, avail: ['potcar', 'potcarGGA', 'potpaw',\n 'potpaw_GGA', 'potpaw_PBE']\n -l, --list list available potcar\n\n```\n\n## POSCAR\n```python\n>>> from vasptools import potcar\n>>> potcar.get_potcar_content(pp_names=['H', 'He', 'Li', pp_type='potpaw_PBE')\n' PAW_PBE H 15Jun2001\\n 1.00000000000000000\\n parameters from PSCTR are:\\n VRHFIN =H: ultrasoft test\\n '\n>>> potcar.gen_potcar(pp_names=['H'], pp_type='potpaw_PBE')\n\n```\n\n## INCAR\n```python\n>>> from vasptools import incar\n>>> incar_dict = incar.parse_incar(incarfile)\n>>> print(incar_dict)\nOrderedDict([('system', 'si series'), ('prec', 'accurate'), ('encut', '245.345'), ('ibrion', '-1'), ('nsw', '0'), ('nelmin', '2'), ('ediff', '1.0e-05'), ('ediffg', '-0.02'), ('voskown', '1'), ('nblock', '1'), ('lvtot', '.true.'), ('nelm', '60'), ('algo', 'fast (blocked davidson)'), ('gga', 'pe'), ('ispin', '1'), ('iniwav', '1'), ('istart', '0'), ('icharg', '2'), ('lwave', '.false.'), ('lcharg', '.true.'), ('addgrid', '.false.'), ('lhyperfine', '.false.'), ('ismear', '0'), ('sigma', '0.2'), ('rwigs', '1.11')])\n>>> print(output_incar(incar_dict))\nsystem = si series\nprec = accurate\nencut = 245.345\nibrion = -1\nnsw = 0\nnelmin = 2\n```\n\n\n\n## TODO\n- [x] INCAR\n- [ ] POSCAR\n- [ ] KPOINTS\n- [ ] OUTCAR\n- [ ] DOSCAR\n- [ ] CHGCAR\n- [ ] CHG\n- [ ] WAVECAR\n\n...\n\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/atomse/vasptools", "keywords": "", "license": "MIT License", "maintainer": "Sky Zhang", "maintainer_email": "sky.atomse@gmail.com", "name": "vasptools", "package_url": "https://pypi.org/project/vasptools/", "platform": "Linux", "project_url": "https://pypi.org/project/vasptools/", "project_urls": { "Homepage": "https://github.com/atomse/vasptools" }, "release_url": "https://pypi.org/project/vasptools/0.6.1/", "requires_dist": [ "numpy", "pandas", "sh (>=1.10.0)", "argcomplete", "ase", "lxml", "json-tricks", "graphviz ; 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