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
1 maintainer
Metadata
1 maintainer
Release files for chemio 2.0.0
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| File | Interpreter | ABI | Platform | Reset |
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| chemio-2.0.0-py3-none-any.whl | 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 |
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