Tilde is an intelligent data organizer and Python framework for computational (ab initio) materials science. Tilde creates systemized repositories from the simulation logs of VASP, CRYSTAL and Quantum ESPRESSO packages. The folders with the log files can be scanned and the results added into a repository. Repository GUI is coming.

System packages build-essential python-dev libffi-dev (-dev or -devel) must be present. Also, Python package python-numpy should be present. Set up Python virtualenv inside the Tilde folder (note --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. Note, that pip manager should be minimum of version 7.1. Then test if the framework is ready:

./utils/tilde.sh -x

./utils/tilde.sh --help

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

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

Other example: for the perovskite structures, extract the distortion of the MO6-octahedra wrt cubic phase (in Euler angles) and detailed calculation info:

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

Experimental GUI server is started as follows:

python utils/gui_server.py

GUI client is the separate project called Berlinium.

sh tests/run_tests.sh

MIT

Other known similar initiatives are listed below:

• Accelrys (BIOVIA) Pipeline Pilot and Materials Studio, http://accelrys.com/products
• ADMIRAL framework: Advanced Data-Mining for Improved Research And Learning, Trinity College, Dublin
• AFLOW framework and Aflowlib repository, http://www.aflowlib.org
• AiiDA: Automated Infrastructure and Database for Ab-initio design, Bosch LLC (Python), http://aiida.net
• Automated Topology Builder (ATB), http://compbio.biosci.uq.edu.au/atb
• Blue Obelisk Data Repository (XSLT, XML), http://bodr.sourceforge.net
• Catapp, http://www.slac.stanford.edu/~strabo/catapp
• CCLib (Python), http://cclib.sf.net
• CDF (Python), http://kitchingroup.cheme.cmu.edu/cdf
• CEPDB: Harvard Clean Energy Project and distributed volunteer computing, http://cepdb.molecularspace.org
• CMR (Python), https://wiki.fysik.dtu.dk/cmr
• Computational Chemistry Comparison and Benchmark Database, http://cccbdb.nist.gov
• cctbx: Computational Crystallography Toolbox, http://cctbx.sourceforge.net
• Delta project: Comparing Solid State DFT Codes, http://molmod.ugent.be/deltacodesdft
• Electronic Structure Project, http://gurka.fysik.uu.se/ESP
• ESTEST (Python, XQuery), http://estest.ucdavis.edu
• J-ICE (based on Jmol, Java), http://j-ice.sourceforge.net
• ioChem-BD (Java), http://www.iochem-bd.org
• Materials Project (Python), http://www.materialsproject.org
• MatNavi Materials Database, Materials Information Station, Tsukuba, http://caldb.nims.go.jp/CALDB/
• MSE: Test Set for Materials Science and Engineering, http://mse.fhi-berlin.mpg.de
• NoMaD: Novel Materials Discovery, http://nomad-repository.eu
• NREL MatDB, http://materials.nrel.gov
• Open Materials Database and High-Throughput Toolkit (Python), http://openmaterialsdb.se
• OQMD and qmpy (Python), http://oqmd.org
• Phonon database at Kyoto university, http://phonondb.mtl.kyoto-u.ac.jp
• PAULING FILE, world largest database for inorganic compounds, http://paulingfile.com
• pyCMW (Python), a framework of Max Planck Institute for Iron Research GmbH
• QMForge (Python), http://qmforge.sourceforge.net
• Quixote, http://quixote.wikispot.org
• Scipio (Java), currently inactive, https://scipio.iciq.es
• WebMO: Web-based interface to computational chemistry packages (Java, Perl), http://webmo.net
• WURM: database of computed physical properties of minerals, http://wurm.info

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

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