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

Metadata

Release files for chemio 1.6.2

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

Source distribution (sdist)

Source distribution for chemio 1.6.2
File	Size	Uploaded	Provenance
chemio-1.6.2.tar.gz	8.6 kB	Oct 18, 2019	Without provenance	Details

Built distributions (wheels)

Table of built distributions (wheels) for chemio 1.6.2
File	Interpreter	ABI	Platform	Reset
chemio-1.6.2-py3.6.egg 20.2 kB Oct 18, 2019 Without provenance	Legacy Egg format	-	-	Details
chemio-1.6.2-py2.py3-none-any.whl 11.3 kB Oct 18, 2019 Without provenance	Python 2, Python 3	none	any	Details

Total release size: 40.0 kB

Release files / chemio-1.6.2.tar.gz

Download URL	chemio-1.6.2.tar.gz
Size	8.6 kB
Tags	Source
SHA-256 checksum How to use checksums	`98d019d4684160bbf641d5c57015a1c1193d5dc9c829e10298e76e770998d40d`
BLAKE2b-256 checksum How to use checksums	`f3d9d545dd2f5c46f30fe57a8063e5af9c24c03ced3d2a366ebef58e1eccff23`
Upload date	Oct 18, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/2.0.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.4.0 requests-toolbelt/0.9.1 tqdm/4.36.1 CPython/3.6.9`

Release files / chemio-1.6.2-py3.6.egg

Download URL	chemio-1.6.2-py3.6.egg
Size	20.2 kB
Tags	Egg
SHA-256 checksum How to use checksums	`adf872b9d32dfeaf2daa083e69ec979cab43c1560786ad3f4c302e593e8087bb`
BLAKE2b-256 checksum How to use checksums	`4d3e28be6189756514839ebaa212455a347c4094440ab6a63779cca898a05563`
Upload date	Oct 18, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/2.0.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.4.0 requests-toolbelt/0.9.1 tqdm/4.36.1 CPython/3.6.9`

Release files / chemio-1.6.2-py2.py3-none-any.whl

Download URL	chemio-1.6.2-py2.py3-none-any.whl
Size	11.3 kB
Tags	Python 2 Python 3
SHA-256 checksum How to use checksums	`e67fb1aa927f466f081d78d8d1c1397e7d148f1907821e9280fa550c72d8c043`
BLAKE2b-256 checksum How to use checksums	`a6bd33329c9751e6f1e429dbc1d6e9d79bac740bb510b37ea3e3c7fdd010a9c2`
Upload date	Oct 18, 2019
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/2.0.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/41.4.0 requests-toolbelt/0.9.1 tqdm/4.36.1 CPython/3.6.9`

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