Skip to main content

Quantum Chemical Softwares Input Generater & Output Parser

Project description

Chemio Chemical files Input/Output

Chemical file Input/Output

Chemio: convert from one to another

Build Status PyPI

read/write

import chemio
chemio.read(inputobj, index)
chemio.write(filename, inputobj, format)
chemio.convert(inputobj, input_index, input_format, output_filename, output_index, output_format)
chemio.preview(arrays, format)

cli

# 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.
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
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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distributions

No source distribution files available for this release.See tutorial on generating distribution archives.

Built Distribution

chemio-2.0.0-py3-none-any.whl (13.1 kB view hashes)

Uploaded Python 3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page