{"id":13723038,"url":"https://github.com/tilde-lab/tilde","last_synced_at":"2025-12-30T15:07:06.920Z","repository":{"id":8444469,"uuid":"10036653","full_name":"tilde-lab/tilde","owner":"tilde-lab","description":"Materials informatics framework for ab initio data repositories","archived":true,"fork":false,"pushed_at":"2022-08-16T12:08:59.000Z","size":58716,"stargazers_count":18,"open_issues_count":0,"forks_count":4,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-04-19T21:58:07.247Z","etag":null,"topics":["ab-initio","crystal-structure","crystallography","materials","materials-informatics","materials-science","quantum-espresso","vasp"],"latest_commit_sha":null,"homepage":"https://db.tilde.pro","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/tilde-lab.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG","contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2013-05-13T17:04:50.000Z","updated_at":"2023-07-24T10:30:33.000Z","dependencies_parsed_at":"2022-09-07T13:51:14.847Z","dependency_job_id":null,"html_url":"https://github.com/tilde-lab/tilde","commit_stats":null,"previous_names":[],"tags_count":7,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tilde-lab%2Ftilde","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tilde-lab%2Ftilde/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tilde-lab%2Ftilde/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tilde-lab%2Ftilde/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/tilde-lab","download_url":"https://codeload.github.com/tilde-lab/tilde/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":252915387,"owners_count":21824554,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["ab-initio","crystal-structure","crystallography","materials","materials-informatics","materials-science","quantum-espresso","vasp"],"created_at":"2024-08-03T01:01:35.648Z","updated_at":"2025-12-14T15:04:57.159Z","avatar_url":"https://github.com/tilde-lab.png","language":"Python","funding_links":[],"categories":["Software and products"],"sub_categories":[],"readme":"Tilde\n==========\n[![Build Status](https://travis-ci.org/tilde-lab/tilde.svg?branch=master)](https://travis-ci.org/tilde-lab/tilde)\n[![DOI](https://zenodo.org/badge/18811/tilde-lab/tilde.svg)](https://zenodo.org/badge/latestdoi/18811/tilde-lab/tilde)\n![PyPI](https://img.shields.io/pypi/v/tilde.svg?style=flat)\n\nTilde 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).\n\n**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.**\n\n## Installation\n\nSystem packages\n```\nbuild-essential\npython-dev\nlibffi-dev\npkg-config\n```\n(**-dev** or **-devel**) must be present.\n\nPlease, [set up Python virtualenv](https://virtualenv.readthedocs.org) inside the Tilde folder:\n\n```shell\nvirtualenv --system-site-packages tilde\n```\n\nThen activate virtualenv:\n\n```shell\n. bin/activate\n```\n\nVirtualenv should be always used while working with the codebase.\nRun ```pip install -r requirements.txt``` to install Python dependencies.\nFinally, ensure if the framework is ready:\n\n```shell\n./utils/tilde -x\n```\n\nAdditionally, installation is covered in [this blog post](https://blog.tilde.pro/simple-ab-initio-materials-data-mining-tutorial-6127c777dabc).\n\n## Usage\n\n```shell\n./utils/tilde --help\n```\n\nFor 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**):\n\n```shell\n./utils/tilde /home/user/work1 /home/work2 -r -t -v -a -i\n```\n\nOther 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):\n\n```shell\n./utils/tilde tilde/tests/apps/perovskite_tilting/outputs -m perovskite_tilting\n```\n\n## GUI\n\nExperimental GUI server is started as follows:\n\n```shell\npython utils/gui_server.py\n```\n\nGUI client is the separate project called [Berlinium](https://github.com/tilde-lab/berlinium).\n\n## Testing\n\n```shell\nsh tests/run_tests.sh\n```\n\n## Licensing\n\n[MIT](https://en.wikipedia.org/wiki/MIT_License)\n\n## Similar projects\n\nSee this [curated list](https://github.com/tilde-lab/awesome-materials-informatics).\n\n## Openness principle\n\nTilde 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).\n\n![Blue Obelisk](https://raw.githubusercontent.com/tilde-lab/tilde/master/blue_obelisk.gif \"Blue Obelisk\")\n\n## Contact\n\nPlease, 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).","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftilde-lab%2Ftilde","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftilde-lab%2Ftilde","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftilde-lab%2Ftilde/lists"}