├── .gitignore ├── .travis.yml ├── .whitesource ├── CHANGELOG ├── LICENSE ├── MANIFEST.in ├── README.md ├── blue_obelisk.gif ├── requirements.txt ├── setup.py ├── tests ├── __init__.py ├── apps │ └── perovskite_tilting │ │ ├── ase_example.py │ │ ├── outputs │ │ ├── 5ti_d_x2_scanned_freqs.cryst.out │ │ ├── check_last_point.cryst.out │ │ ├── srhfo3_62_pbe0_110_9sr_go.cryst.out │ │ ├── sto140afd_f3.cryst.out │ │ └── y4h4srhfo3_62_pbe0_9hf_cis_go.cryst.out │ │ ├── set_path.py │ │ ├── tilt_data.py │ │ └── tilt_reverse.py ├── berlinium │ ├── asleep_client.py │ ├── asleep_server.py │ ├── asleep_test.py │ ├── basic_client.py │ ├── basic_server.py │ ├── basic_test.py │ ├── gui_client.py │ ├── gui_test.py │ ├── load.sh │ ├── redirection.py │ └── set_path.py ├── data │ ├── CRYSTAL │ │ ├── Fe.out │ │ ├── lfo_init_opt_afm_pbnm.cryst.out │ │ └── mgo-222.out │ ├── QuantumESPRESSO │ │ ├── STO.inp │ │ └── STO.out │ └── VASP │ │ ├── Si.xml │ │ └── perovskite.xml ├── functional │ ├── __init__.py │ ├── consistency_test.py │ ├── query_approaches_test.py │ └── topics_test.py ├── run_tests.sh └── unit │ ├── __init__.py │ ├── api_test.py │ └── common_test.py ├── tilde ├── __init__.py ├── apps │ ├── __init__.py │ ├── atomic_relaxation │ │ ├── __init__.py │ │ ├── atomic_relaxation.py │ │ └── manifest.json │ ├── example_app │ │ ├── __init__.py │ │ ├── example_app.py │ │ └── manifest.json │ └── perovskite_tilting │ │ ├── __init__.py │ │ ├── manifest.json │ │ └── perovskite_tilting.py ├── berlinium │ ├── __init__.py │ ├── async_impl.py │ ├── block_impl.py │ ├── categs.py │ ├── cubicspline.py │ ├── dos.py │ ├── impl.py │ ├── plotter.py │ └── redirect.py ├── classifiers │ ├── __init__.py │ ├── basisset.py │ ├── defects.py │ ├── dimensions.py │ ├── example.py │ ├── isolated.py │ ├── organics.py │ ├── perovskites.py │ ├── surfaces.py │ └── xc_treatment.py ├── connectors │ ├── __init__.py │ └── local.py ├── core │ ├── __init__.py │ ├── api.py │ ├── common.py │ ├── constants.py │ ├── electron_structure.py │ ├── libxc_functionals.py │ ├── model.py │ ├── orm_tools.py │ ├── settings.py │ └── symmetry.py ├── data │ └── sql │ │ └── init-data.sql └── parsers │ ├── CRYSTAL │ ├── CRYSTAL.py │ ├── __init__.py │ └── manifest.json │ ├── QuantumESPRESSO │ ├── QuantumESPRESSO.py │ ├── __init__.py │ └── manifest.json │ ├── VASP │ ├── VASP.py │ ├── __init__.py │ └── manifest.json │ └── __init__.py ├── tutorials └── simple_data_mining │ ├── __init__.py │ ├── element_groups.py │ ├── kmeans.py │ ├── miner_bandgaps.py │ ├── miner_kmeans.py │ ├── sample_kmeans.py │ ├── set_path.py │ └── visualization │ ├── index.html │ └── plotly.min.js └── utils ├── add_pdf_articles.py ├── bilbao.py ├── bilbao.xml ├── chk_tilde_install.py ├── entry.py ├── gui_server.py ├── libxc.py ├── pgsql2sqlite.py ├── syshwinfo.py └── tilde /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tilde-lab/tilde/HEAD/.gitignore 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