https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
https://github.com/tilde-lab/tilde
ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp
Last synced: 9 days ago
JSON representation
Materials informatics framework for ab initio data repositories
- Host: GitHub
- URL: https://github.com/tilde-lab/tilde
- Owner: tilde-lab
- License: mit
- Archived: true
- Created: 2013-05-13T17:04:50.000Z (over 12 years ago)
- Default Branch: master
- Last Pushed: 2022-08-16T12:08:59.000Z (over 3 years ago)
- Last Synced: 2025-04-19T21:58:07.247Z (8 months ago)
- Topics: ab-initio, crystal-structure, crystallography, materials, materials-informatics, materials-science, quantum-espresso, vasp
- Language: Python
- Homepage: https://db.tilde.pro
- Size: 56 MB
- Stars: 18
- Watchers: 3
- Forks: 4
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG
- License: LICENSE
Awesome Lists containing this project
- awesome-materials-informatics - tilde - **Python** framework for ab initio data repositories. [](https://github.com/tilde-lab/tilde) (Software and products)
README
Tilde
==========
[](https://travis-ci.org/tilde-lab/tilde)
[](https://zenodo.org/badge/latestdoi/18811/tilde-lab/tilde)
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](http://www.vasp.at), [CRYSTAL](http://www.crystal.unito.it) and [Quantum ESPRESSO](http://www.quantum-espresso.org) 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](https://blog.tilde.pro/simple-ab-initio-materials-data-mining-tutorial-6127c777dabc). Web-based repository GUI is [separately available](https://github.com/tilde-lab/berlinium).
**WARNING! This is NOT the working software, but rather just a proof of concept. We internally use some parts of it in our in-house projects, but in general this repository is NOT recommended for any external usage, except educating or experimenting.**
## Installation
System packages
```
build-essential
python-dev
libffi-dev
pkg-config
```
(**-dev** or **-devel**) must be present.
Please, [set up Python virtualenv](https://virtualenv.readthedocs.org) inside the Tilde folder:
```shell
virtualenv --system-site-packages tilde
```
Then activate virtualenv:
```shell
. 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:
```shell
./utils/tilde -x
```
Additionally, installation is covered in [this blog post](https://blog.tilde.pro/simple-ab-initio-materials-data-mining-tutorial-6127c777dabc).
## Usage
```shell
./utils/tilde --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**):
```shell
./utils/tilde /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):
```shell
./utils/tilde tilde/tests/apps/perovskite_tilting/outputs -m perovskite_tilting
```
## GUI
Experimental GUI server is started as follows:
```shell
python utils/gui_server.py
```
GUI client is the separate project called [Berlinium](https://github.com/tilde-lab/berlinium).
## Testing
```shell
sh tests/run_tests.sh
```
## Licensing
[MIT](https://en.wikipedia.org/wiki/MIT_License)
## Similar projects
See this [curated list](https://github.com/tilde-lab/awesome-materials-informatics).
## 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](http://www.jcheminf.com/content/3/1/37).
## Contact
Please, send your feedback, bugreports and feature requests via [email](mailto:eb@tilde.pro), [Twitter](http://twitter.com/tildepro) or [GitHub](http://github.com/tilde-lab/tilde/issues).