tilde 0.8.1

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:

• Accelrys (BIOVIA) Pipeline Pilot and Materials Studio, http://accelrys.com/products

• 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

• cctbx: Computational Crystallography Toolbox, http://cctbx.sourceforge.net

• 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

• Crystallography Open Database (including Theoretical Database

• 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

• Exabyte.io, Materials Discover Cloud, http://exabyte.io

• 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 and AtomWork Materials Databases, Materials Information Station, Tsukuba, http://mits.nims.go.jp/matnavi/

• MedeA Computational environment, http://www.materialsdesign.com/medea

• 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

• WebMO: Web-based interface to computational chemistry packages (Java, Perl), http://webmo.net

• WURM: database of computed physical properties of minerals, http://wurm.info

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.