Metadata-Version: 1.1
Name: tilde
Version: 0.8.1
Summary: Materials informatics framework for ab initio data repositories
Home-page: https://github.com/tilde-lab/tilde
Author: Evgeny Blokhin
Author-email: eb@tilde.pro
License: MIT
Description: Tilde
        =====
        
        |DOI|
        
        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>`__.
        
        Installation
        ------------
        
        System packages ``build-essential python-dev python-numpy libffi-dev``
        (**-dev** or **-devel**) must be present. Please, `set up Python
        virtualenv <https://virtualenv.readthedocs.org>`__ inside the Tilde
        folder (and mind ``--system-site-packages`` option to access
        ``python-numpy``):
        
        .. code:: shell
        
            virtualenv --system-site-packages tilde
        
        Then activate virtualenv:
        
        .. code:: 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:
        
        .. code:: shell
        
            ./utils/tilde.sh -x
        
        Additionally, installation is covered in `this blog
        post <https://blog.tilde.pro/simple-ab-initio-materials-data-mining-tutorial-6127c777dabc>`__.
        
        Usage
        -----
        
        .. code:: shell
        
            ./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**):
        
        .. code:: shell
        
            ./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):
        
        .. code:: shell
        
            ./utils/tilde.sh tilde/tests/apps/perovskite_tilting/outputs -m perovskite_tilting
        
        GUI
        ---
        
        Experimental GUI server is started as follows:
        
        .. code:: shell
        
            python utils/gui_server.py
        
        GUI client is the separate project called
        `Berlinium <https://github.com/tilde-lab/berlinium>`__.
        
        Testing
        -------
        
        .. code:: shell
        
            sh tests/run_tests.sh
        
        Licensing
        ---------
        
        `MIT <https://en.wikipedia.org/wiki/MIT_License>`__
        
        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 <http://www.jcheminf.com/content/3/1/37>`__.
        
        .. figure:: https://raw.githubusercontent.com/tilde-lab/tilde/master/blue_obelisk.gif
           :alt: Blue Obelisk
        
           Blue Obelisk
        
        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>`__.
        
        .. |DOI| image:: https://zenodo.org/badge/18811/tilde-lab/tilde.svg
           :target: https://zenodo.org/badge/latestdoi/18811/tilde-lab/tilde
        
Keywords: CRYSTAL Quantum-ESPRESSO VASP ab-initio materials informatics first-principles
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
