Skip to main content

Tools for manipulating crystal formats

Project description

manage_crystal

A tool to convert crystal files (atoms coordinates + unit cell) into common files and extract some useful info

Installation:

pip install manage_crystal

Usage:

  • to get default info about the crystal:
$ manage_crystal.py inputfilename.inputformat [options]`
  • to convert to another format:
$ manage_crystal.py inputfilename.inputformat [options] -o outputfilename.outputformat

or

$ manage_crystal.py inputfilename.inputformat [options] -o outputformat
  • to get help and explore the functionalities:
$ manage_crystal.py --help
  • to convert files inside a python script:
from manage_crystal.utils import parse_and_write
parse_and_write(inputfile, outputfile)

Tips:

  • you may want to use -silent to suppress default verbose output: several options "skip -silent" so that you can print just that information on the screen (e.g., -printatoms -silent prints on the screen just the atom types on one line). This make easy to use bash loops for lists of structures.

Development

Install manage_crystal in editable mode, and enable automatic code formatting for every commit:

git clone https://github.com/danieleongari/manage_crystal.git
cd manage_crystal
pip install -e .\[pre-commit\]
pre-commit install

Project details


Download files

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

Source Distribution

manage_crystal-0.2.0.tar.gz (24.6 kB view details)

Uploaded Source

File details

Details for the file manage_crystal-0.2.0.tar.gz.

File metadata

  • Download URL: manage_crystal-0.2.0.tar.gz
  • Upload date:
  • Size: 24.6 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.1.1 pkginfo/1.5.0.1 requests/2.22.0 setuptools/44.0.0.post20200106 requests-toolbelt/0.9.1 tqdm/4.41.1 CPython/3.7.6

File hashes

Hashes for manage_crystal-0.2.0.tar.gz
Algorithm Hash digest
SHA256 17423cc1499a9e2931ccdc4437f70b26c823fabf6ead1ab62269e751bb6817cd
MD5 315d199754097e729baa42c326bb3a47
BLAKE2b-256 916eecbc445d0ae3e16ef39213b7d9a0d66efd6e3676577b43627ea4a8e19437

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page