This is a pre-production deployment of Warehouse, however changes made here WILL affect the production instance of PyPI.
Latest Version Dependencies status unknown Test status unknown Test coverage unknown
Project Description

Tilde is an intelligent data organizer and Python framework for computational ab initio materials science. Tilde creates systemized data repositories from the simulation logs of VASP, CRYSTAL and Quantum ESPRESSO packages. Other data formats can be added relatively easily. The folders with the log files can be scanned and the results added into a repository. A simple usecase is described in this blog post. Web-based repository GUI is separately available.

Installation

System packages build-essential python-dev python-numpy libffi-dev (-dev or -devel) must be present. Please, set up Python virtualenv inside the Tilde folder (and mind --system-site-packages option to access python-numpy):

virtualenv --system-site-packages tilde

Then activate virtualenv:

. bin/activate

Virtualenv should be always used while working with the codebase. Run pip install -r requirements.txt to install Python dependencies. Finally, ensure if the framework is ready:

./utils/tilde.sh -x

Additionally, installation is covered in this blog post.

Usage

./utils/tilde.sh --help

For example, to scan folder(s) recursively (-r), with terse print (-t), showing information on calculation metadata (-i) and convergence (-v) and adding results to a database (-a):

./utils/tilde.sh /home/user/work1 /home/work2 -r -t -v -a -i

Other example: for the perovskite structures (shipped with Tilde), extract the distortion of the MO6-octahedra wrt cubic phase (in Euler angles). Here the -m switch invokes perovskite_tilting module (see apps folder):

./utils/tilde.sh tilde/tests/apps/perovskite_tilting/outputs -m perovskite_tilting

GUI

Experimental GUI server is started as follows:

python utils/gui_server.py

GUI client is the separate project called Berlinium.

Testing

sh tests/run_tests.sh

Licensing

MIT

Similar projects

Other known similar initiatives are listed below:

Openness principle

Tilde adopts the principle of open data, open source code and open standards declared by an initiative group with a symbolic name Blue Obelisk.

Blue Obelisk

Contact

Please, send your feedback, bugreports and feature requests via email, Twitter or GitHub.

Release History

Release History

0.8.1

This version

History Node

TODO: Figure out how to actually get changelog content.

Changelog content for this version goes here.

Donec et mollis dolor. Praesent et diam eget libero egestas mattis sit amet vitae augue. Nam tincidunt congue enim, ut porta lorem lacinia consectetur. Donec ut libero sed arcu vehicula ultricies a non tortor. Lorem ipsum dolor sit amet, consectetur adipiscing elit.

Show More

0.8.0

History Node

TODO: Figure out how to actually get changelog content.

Changelog content for this version goes here.

Donec et mollis dolor. Praesent et diam eget libero egestas mattis sit amet vitae augue. Nam tincidunt congue enim, ut porta lorem lacinia consectetur. Donec ut libero sed arcu vehicula ultricies a non tortor. Lorem ipsum dolor sit amet, consectetur adipiscing elit.

Show More

Download Files

Download Files

TODO: Brief introduction on what you do with files - including link to relevant help section.

File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
tilde-0.8.1.tar.gz (89.0 kB) Copy SHA256 Checksum SHA256 Source Jul 26, 2016

Supported By

WebFaction WebFaction Technical Writing Elastic Elastic Search Pingdom Pingdom Monitoring Dyn Dyn DNS HPE HPE Development Sentry Sentry Error Logging CloudAMQP CloudAMQP RabbitMQ Heroku Heroku PaaS Kabu Creative Kabu Creative UX & Design Fastly Fastly CDN DigiCert DigiCert EV Certificate Rackspace Rackspace Cloud Servers DreamHost DreamHost Log Hosting