{ "info": { "author": "Evgeny Blokhin", "author_email": "eb@tilde.pro", "bugtrack_url": null, "classifiers": [ "Development Status :: 3 - Alpha", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.6", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.3", "Programming Language :: Python :: 3.4", "Programming Language :: Python :: 3.5", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Information Analysis", "Topic :: Scientific/Engineering :: Physics", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "Tilde\n=====\n\n|DOI|\n\nTilde is an intelligent data organizer and Python framework for\ncomputational *ab initio* materials science. Tilde creates systemized\ndata repositories from the simulation logs of\n`VASP `__, `CRYSTAL `__\nand `Quantum ESPRESSO `__ packages.\nOther data formats can be added relatively easily. The folders with the\nlog files can be scanned and the results added into a repository. A\nsimple usecase is described in `this blog\npost `__.\nWeb-based repository GUI is `separately\navailable `__.\n\nInstallation\n------------\n\nSystem packages ``build-essential python-dev python-numpy libffi-dev``\n(**-dev** or **-devel**) must be present. Please, `set up Python\nvirtualenv `__ inside the Tilde\nfolder (and mind ``--system-site-packages`` option to access\n``python-numpy``):\n\n.. code:: shell\n\n virtualenv --system-site-packages tilde\n\nThen activate virtualenv:\n\n.. code:: shell\n\n . bin/activate\n\nVirtualenv should be always used while working with the codebase. Run\n``pip install -r requirements.txt`` to install Python dependencies.\nFinally, ensure if the framework is ready:\n\n.. code:: shell\n\n ./utils/tilde.sh -x\n\nAdditionally, installation is covered in `this blog\npost `__.\n\nUsage\n-----\n\n.. code:: shell\n\n ./utils/tilde.sh --help\n\nFor example, to scan folder(s) recursively (**-r**), with terse print\n(**-t**), showing information on calculation metadata (**-i**) and\nconvergence (**-v**) and adding results to a database (**-a**):\n\n.. code:: shell\n\n ./utils/tilde.sh /home/user/work1 /home/work2 -r -t -v -a -i\n\nOther example: for the perovskite structures (shipped with Tilde),\nextract the distortion of the MO6-octahedra wrt cubic phase (in Euler\nangles). Here the **-m** switch invokes **perovskite\\_tilting** module\n(see **apps** folder):\n\n.. code:: shell\n\n ./utils/tilde.sh tilde/tests/apps/perovskite_tilting/outputs -m perovskite_tilting\n\nGUI\n---\n\nExperimental GUI server is started as follows:\n\n.. code:: shell\n\n python utils/gui_server.py\n\nGUI client is the separate project called\n`Berlinium `__.\n\nTesting\n-------\n\n.. code:: shell\n\n sh tests/run_tests.sh\n\nLicensing\n---------\n\n`MIT `__\n\nSimilar projects\n----------------\n\nOther known similar initiatives are listed below:\n\n- Accelrys (BIOVIA) Pipeline Pilot and Materials Studio,\n http://accelrys.com/products\n- AFLOW framework and Aflowlib repository, http://www.aflowlib.org\n- AiiDA: Automated Infrastructure and Database for Ab-initio design,\n Bosch LLC (**Python**), http://aiida.net\n- Automated Topology Builder (ATB), http://compbio.biosci.uq.edu.au/atb\n- Blue Obelisk Data Repository (**XSLT, XML**),\n http://bodr.sourceforge.net\n- Catapp, http://www.slac.stanford.edu/~strabo/catapp\n- CCLib (**Python**), http://cclib.sf.net\n- cctbx: Computational Crystallography Toolbox,\n http://cctbx.sourceforge.net\n- CEPDB: Harvard Clean Energy Project and distributed volunteer\n computing, http://cepdb.molecularspace.org\n- CMR (**Python**), https://wiki.fysik.dtu.dk/cmr\n- Computational Chemistry Comparison and Benchmark Database,\n http://cccbdb.nist.gov\n- Crystallography Open Database (including Theoretical Database\n- Delta project: Comparing Solid State DFT Codes,\n http://molmod.ugent.be/deltacodesdft\n- Electronic Structure Project, http://gurka.fysik.uu.se/ESP\n- ESTEST (**Python, XQuery**), http://estest.ucdavis.edu\n- Exabyte.io, Materials Discover Cloud, http://exabyte.io\n- J-ICE (based on **Jmol, Java**), http://j-ice.sourceforge.net\n- ioChem-BD (**Java**), http://www.iochem-bd.org\n- Materials Project (**Python**), http://www.materialsproject.org\n- MatNavi and AtomWork Materials Databases, Materials Information\n Station, Tsukuba, http://mits.nims.go.jp/matnavi/\n- MedeA Computational environment, http://www.materialsdesign.com/medea\n- MSE: Test Set for Materials Science and Engineering,\n http://mse.fhi-berlin.mpg.de\n- NoMaD: Novel Materials Discovery, http://nomad-repository.eu\n- NREL MatDB, http://materials.nrel.gov\n- Open Materials Database and High-Throughput Toolkit (**Python**),\n http://openmaterialsdb.se\n- OQMD and qmpy (**Python**), http://oqmd.org\n- Phonon database at Kyoto university,\n http://phonondb.mtl.kyoto-u.ac.jp\n- PAULING FILE, world largest database for inorganic compounds,\n http://paulingfile.com\n- pyCMW (**Python**), a framework of Max Planck Institute for Iron\n Research GmbH\n- QMForge (**Python**), http://qmforge.sourceforge.net\n- Quixote, http://quixote.wikispot.org\n- WebMO: Web-based interface to computational chemistry packages (Java,\n Perl), http://webmo.net\n- WURM: database of computed physical properties of minerals,\n http://wurm.info\n\nOpenness principle\n------------------\n\nTilde adopts the principle of open data, open source code and open\nstandards declared by an initiative group with a symbolic name `Blue\nObelisk `__.\n\n.. figure:: https://raw.githubusercontent.com/tilde-lab/tilde/master/blue_obelisk.gif\n :alt: Blue Obelisk\n\n Blue Obelisk\n\nContact\n-------\n\nPlease, send your feedback, bugreports and feature requests via\n`email `__,\n`Twitter `__ or\n`GitHub `__.\n\n.. |DOI| image:: https://zenodo.org/badge/18811/tilde-lab/tilde.svg\n :target: https://zenodo.org/badge/latestdoi/18811/tilde-lab/tilde", "description_content_type": null, "docs_url": null, "download_url": "UNKNOWN", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/tilde-lab/tilde", "keywords": "CRYSTAL Quantum-ESPRESSO VASP ab-initio materials informatics first-principles", "license": "MIT", "maintainer": null, "maintainer_email": null, "name": "tilde", "package_url": 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