https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
Science Score: 10.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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○codemeta.json file
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○.zenodo.json file
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○DOI references
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✓Academic publication links
Links to: zenodo.org -
○Committers with academic emails
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (14.7%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
Materials informatics framework for ab initio data repositories
Basic Info
- Host: GitHub
- Owner: tilde-lab
- License: mit
- Language: Python
- Default Branch: master
- Homepage: https://db.tilde.pro
- Size: 56 MB
Statistics
- Stars: 18
- Watchers: 3
- Forks: 5
- Open Issues: 0
- Releases: 0
Topics
Metadata Files
README.md
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, 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.
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 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.
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.
Testing
shell
sh tests/run_tests.sh
Licensing
Similar projects
See this curated list.
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.
Contact
Please, send your feedback, bugreports and feature requests via email, Twitter or GitHub.
Owner
- Name: Tilde
- Login: tilde-lab
- Kind: organization
- Email: support@tilde.pro
- Location: The Internet
- Website: https://tilde.pro
- Repositories: 27
- Profile: https://github.com/tilde-lab
Tilde Materials Informatics Virtual Lab
GitHub Events
Total
Last Year
Committers
Last synced: almost 3 years ago
All Time
- Total Commits: 362
- Total Committers: 6
- Avg Commits per committer: 60.333
- Development Distribution Score (DDS): 0.083
Top Committers
| Name | Commits | |
|---|---|---|
| Evgeny Blokhin | eb@t****o | 332 |
| Andrey Sobolev | a****v@g****m | 21 |
| pyup-bot | g****t@p****o | 3 |
| Evgeny Blokhin | eb@l****n | 3 |
| whitesource-bolt-for-github[bot] | w****]@u****m | 2 |
| Evgeny Blokhin | b****n@u****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 14
- Total pull requests: 86
- Average time to close issues: over 4 years
- Average time to close pull requests: almost 2 years
- Total issue authors: 2
- Total pull request authors: 5
- Average comments per issue: 0.14
- Average comments per pull request: 0.53
- Merged pull requests: 0
- Bot issues: 3
- Bot pull requests: 9
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- blokhin (11)
- mend-bolt-for-github[bot] (3)
Pull Request Authors
- pyup-bot (70)
- dependabot-preview[bot] (8)
- snyk-bot (6)
- fossabot (1)
- dependabot[bot] (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
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Total downloads:
- pypi 44 last-month
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Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 2
(may contain duplicates) - Total versions: 10
- Total maintainers: 1
proxy.golang.org: github.com/tilde-lab/tilde
- Documentation: https://pkg.go.dev/github.com/tilde-lab/tilde#section-documentation
- License: mit
-
Latest release: v0.9.6
published over 5 years ago
Rankings
pypi.org: tilde
Materials informatics framework for ab initio data repositories
- Homepage: https://github.com/tilde-lab/tilde
- Documentation: https://tilde.readthedocs.io/
- License: MIT
-
Latest release: 0.9.4
published almost 6 years ago
Rankings
Maintainers (1)
Dependencies
- argparse *
- ase *
- bcrypt *
- httplib2 *
- nose *
- numpy ==1.16.6
- pg8000 *
- pycrystal *
- pypandoc *
- quantum_esperanto *
- sockjs-tornado *
- spglib *
- sqlalchemy *
- tornado ==4.5.3
- ujson *
- websocket-client ==0.52.0
- argparse *
- ase *
- bcrypt *
- httplib2 *
- numpy *
- pg8000 *
- pycrystal *
- quantum_esperanto *
- sockjs-tornado *
- spglib *
- sqlalchemy *
- tornado *
- ujson *
- websocket-client *