Quantum Chemical Softwares Input Generater & Output Parser
Project description
Chemio Chemical files Input/Output
Chemical file Input/Output
read/write
import chemio
chemio.read(filename, index)
chemio.write(filename, arrays, 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
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
chemio-1.5.7.tar.gz
(9.3 kB
view hashes)
Built Distribution
chemio-1.5.7-py2.py3-none-any.whl
(11.8 kB
view hashes)
Close
Hashes for chemio-1.5.7-py2.py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 33feec87f57a3f942c3bb211003cf098c369c6edaa2c5d24f02503e1ddb9c0cc |
|
MD5 | eafc3c0bf0481cf106f087765328236a |
|
BLAKE2b-256 | 33363cf4f88cd5c6ade42c7643a583bb2a8e0a5e23aeece5f258f60e1b645941 |