Chemio Chemical files Input/Output

Chemical file Input/Output

Chemio: convert from one to another

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

Release files for chemio 2.0.0

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Built distribution (wheel)

Table of built distributions (wheels) for chemio 2.0.0
File	Interpreter	ABI	Platform	Reset
chemio-2.0.0-py3-none-any.whl 13.1 kB Mar 26, 2022	Python 3	none	any	Details

Release files / chemio-2.0.0-py3-none-any.whl

Download URL	chemio-2.0.0-py3-none-any.whl
Size	13.1 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`cfd027490a7c31ebe136aeaf57de6c2996047f2b337df68c7d1a27e24671c9f9`
BLAKE2b-256 checksum How to use checksums	`d9078cfd35289eb0d92f1d4deda50e3fe4fa90b5308f50da66b24c64407ae5af`
Upload date	Mar 26, 2022
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/3.8.0 pkginfo/1.8.2 readme-renderer/34.0 requests/2.27.1 requests-toolbelt/0.9.1 urllib3/1.26.8 tqdm/4.62.3 importlib-metadata/4.8.2 keyring/23.5.0 rfc3986/2.0.0 colorama/0.4.4 CPython/3.9.0`