Metadata-Version: 2.1
Name: vasptools
Version: 0.6.1
Summary: tool collection for parsing vasp inputs & outputs
Home-page: https://github.com/atomse/vasptools
Author: Sky Zhang
Author-email: sky.atomse@gmail.com
Maintainer: Sky Zhang
Maintainer-email: sky.atomse@gmail.com
License: MIT License
Description: # vasptools
        tools for vasp
        
        [![Build Status](https://travis-ci.org/atomse/vasptools.svg?branch=master)](https://travis-ci.org/atomse/vasptools)
        [![PyPI](https://img.shields.io/pypi/v/vasptools.svg?color=blue&label=vasptools)](https://pypi.org/project/vasptools)
        
        ## Installation
        ```python
        pip install vasptools
        ```
        
        ## CLI mode
        ```bash
        $ vasptools -h
        usage: vasptools [-h] [-p] [-ppath PATH] [-t] [-td PATH] [-s] [-D] [-V]
                         subcommand ...
        
        VASPTOOLS
        
        positional arguments:
          subcommand
            potcar              POTCAR
            incar               INCAR
            LISTSUBCOMMAND      list all sub commands, just for test
        
        optional arguments:
          -h, --help            show this help message and exit
          -p, --preview         preview
          -ppath PATH, --potpath PATH
                                set vasppot_path, you could also set env VASPPOT
          -t, --test            run test
          -td PATH, --test_dir PATH
                                test_dir
          -s, --shell           shell mode, exec shell script
          -D, --DEBUG           debug
          -V                    show program's version number and exit
        $ vasptools potcar -h
        usage: vasptools potcar [-h] [-i PATH] [-d PATH] [-p PTYPE] [-l]
                                [pp_names [pp_names ...]]
        
        positional arguments:
          pp_names
        
        optional arguments:
          -h, --help            show this help message and exit
          -i PATH, --input PATH
                                Generate POTCAR with POSCAR
          -d PATH, --dirname PATH
                                directory to generate file
          -p PTYPE, --ptype PTYPE
                                potcar type, avail: ['potcar', 'potcarGGA', 'potpaw',
                                'potpaw_GGA', 'potpaw_PBE']
          -l, --list            list available potcar
        
        ```
        
        ## POSCAR
        ```python
        >>> from vasptools import potcar
        >>> potcar.get_potcar_content(pp_names=['H', 'He', 'Li', pp_type='potpaw_PBE')
        ' PAW_PBE H 15Jun2001\n 1.00000000000000000\n parameters from PSCTR are:\n   VRHFIN =H: ultrasoft test\n '
        >>> potcar.gen_potcar(pp_names=['H'], pp_type='potpaw_PBE')
        
        ```
        
        ## INCAR
        ```python
        >>> from vasptools import incar
        >>> incar_dict = incar.parse_incar(incarfile)
        >>> print(incar_dict)
        OrderedDict([('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')])
        >>> print(output_incar(incar_dict))
        system = si series
        prec = accurate
        encut = 245.345
        ibrion = -1
        nsw = 0
        nelmin = 2
        ```
        
        
        
        ## TODO
        - [x] INCAR
        - [ ] POSCAR
        - [ ] KPOINTS
        - [ ] OUTCAR
        - [ ] DOSCAR
        - [ ] CHGCAR
        - [ ] CHG
        - [ ] WAVECAR
        
        ...
        
        
Platform: Linux
Platform: Darwin
Classifier: Development Status :: 4 - Beta
Classifier: Operating System :: MacOS
Classifier: Operating System :: POSIX
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: Implementation
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Requires-Python: >=3
Description-Content-Type: text/markdown
Provides-Extra: docs
Provides-Extra: tests
Provides-Extra: curate
