Metadata-Version: 2.1
Name: chemio
Version: 1.4.8
Summary: Quantum Chemical Softwares Input Generater & Output Parser
Home-page: https://github.com/atomse/chemio
Author: Sky Zhang
Author-email: sky.atomse@gmail.com
Maintainer: Sky Zhang
Maintainer-email: sky.atomse@gmail.com
License: MIT License
Description: # CHEMIO
        
        
        Chemical file IO
        
        
        [![Build Status](https://travis-ci.org/atomse/chemio.svg?branch=master)](https://travis-ci.org/atomse/chemio)
        [![PyPI](https://img.shields.io/pypi/v/chemio.svg)](https://pypi.org/project/chemio)
        
        
        ## read/write
        
        ```python
        import chemio
        chemio.read(filename, index)
        chemio.write(filename, arrays, format)
        chemio.preview(arrays, format)
        ```
        
        
        ## cli
        
        ```bash
        # chemio -h
        usage: chemio [-h] [--version] [-T] {help,info,convert} ...
        
        Chem IO command line tool.
        
        optional arguments:
          -h, --help           show this help message and exit
          --version            show program's version number and exit
          -T, --traceback
        
        Sub-commands:
          {help,info,convert}
            help               Help for sub-command.
            info               Print information about files or system.
            convert            Convert between file formats.
        ```
        
        
        
        ```bash
        usage: chemio info [-h] [-v] [-k KEY] [filename [filename ...]]
        
        Print information about files or system.
        
        With filename(s), the file format will be determined for each file.
        
        positional arguments:
          filename           Name of file to determine format for.
        
        optional arguments:
          -h, --help         show this help message and exit
          -v, --verbose      Show more information about files.
          -k KEY, --key KEY  key to show
        
        ```
        
        
        
        ```bash
        usage: chemio convert [-h] [-v] [-i FORMAT] [-o FORMAT] [-f] [-n NUMBER] [-s]
                              input-file [input-file ...] output-file
        
        Convert between file formats.
        
        Use "-" for stdin/stdout. See "chemio info --formats" for known formats.
        
        positional arguments:
          input-file
          output-file
        
        optional arguments:
          -h, --help            show this help message and exit
          -v, --verbose         Print names of converted files
          -i FORMAT, --input-format FORMAT
                                Specify input FORMAT
          -o FORMAT, --output-format FORMAT
                                Specify output FORMAT
          -f, --force           Overwrite an existing file
          -n NUMBER, --image-number NUMBER
                                Pick images from trajectory. NUMBER can be a single
                                number (use a negative number to count from the back)
                                or a range: start:stop:step, where the ":step" part
                                can be left out - default values are 0:nimages:1.
          -s, --split-output    Write output frames to individual files. Output file
                                name should be a format string with a single integer
                                field, e.g. out-{:0>5}.xyz
        ```
        
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: curate
Provides-Extra: tests
