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 links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Newer release available (2.0.0)

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for skyzhang from gravatar.com skyzhang

Credits

Author/Maintainer: Sky Zhang

License

MIT License (MIT License)

Requires

Python >=3

Classifiers

Report project as malware

Download files

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

Source Distribution

chemio-1.6.2.tar.gz (8.6 kB view details)

Uploaded Source

Built Distributions

If you're not sure about the file name format, learn more about wheel file names.

chemio-1.6.2-py3.6.egg (20.2 kB view details)

Uploaded Egg

chemio-1.6.2-py2.py3-none-any.whl (11.3 kB view details)

Uploaded Python 2Python 3

File details

Details for the file chemio-1.6.2.tar.gz.

File metadata

  • Download URL: chemio-1.6.2.tar.gz
  • Upload date:
  • Size: 8.6 kB
  • Tags: Source
  • Uploaded using 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

File hashes

Hashes for chemio-1.6.2.tar.gz
Algorithm Hash digest
SHA256 98d019d4684160bbf641d5c57015a1c1193d5dc9c829e10298e76e770998d40d
MD5 ada335f5cce7df4ce730aabc638093da
BLAKE2b-256 f3d9d545dd2f5c46f30fe57a8063e5af9c24c03ced3d2a366ebef58e1eccff23

See more details on using hashes here.

File details

Details for the file chemio-1.6.2-py3.6.egg.

File metadata

  • Download URL: chemio-1.6.2-py3.6.egg
  • Upload date:
  • Size: 20.2 kB
  • Tags: Egg
  • Uploaded using 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

File hashes

Hashes for chemio-1.6.2-py3.6.egg
Algorithm Hash digest
SHA256 adf872b9d32dfeaf2daa083e69ec979cab43c1560786ad3f4c302e593e8087bb
MD5 dacbf9605c7a128cdd18ad608a43daef
BLAKE2b-256 4d3e28be6189756514839ebaa212455a347c4094440ab6a63779cca898a05563

See more details on using hashes here.

File details

Details for the file chemio-1.6.2-py2.py3-none-any.whl.

File metadata

  • Download URL: chemio-1.6.2-py2.py3-none-any.whl
  • Upload date:
  • Size: 11.3 kB
  • Tags: Python 2, Python 3
  • Uploaded using 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

File hashes

Hashes for chemio-1.6.2-py2.py3-none-any.whl
Algorithm Hash digest
SHA256 e67fb1aa927f466f081d78d8d1c1397e7d148f1907821e9280fa550c72d8c043
MD5 5af8b31d5d0ea80833cda2b9fd27a007
BLAKE2b-256 a6bd33329c9751e6f1e429dbc1d6e9d79bac740bb510b37ea3e3c7fdd010a9c2

See more details on using hashes here.

Release history Release notifications | RSS feed

2.0.0

1 file

1.7.2

1 file

1.7.1

1 file

1.7.0

1 file

1.6.9

1 file

1.6.7

2 files

1.6.6

1 file

1.6.5

2 files

1.6.4

2 files

1.6.3

2 files

This release

1.6.2 This release

3 files

1.6.1

2 files

1.6.0

3 files

1.5.9

2 files

1.5.8

3 files

1.5.7

2 files

1.5.6

2 files

1.5.5

3 files

1.5.4

3 files

1.5.3

2 files

1.5.1

3 files

1.5.0

2 files

1.4.9

2 files

1.4.8

2 files

1.4.6

2 files

1.4.5

3 files

1.4.4

3 files

1.4.3

3 files

1.4.2

3 files

1.4.0

3 files

1.3.0

3 files

1.2.0

2 files

1.1.0

2 files

1.0.1

3 files

1.0.0

3 files

Supported by

AWS Cloud computing and Security Sponsor Datadog Monitoring Depot Continuous Integration Fastly CDN Google Download Analytics Sentry Error logging StatusPage Status page