├── .dockerignore ├── .github ├── dependabot.yml ├── run_notebooks.py └── workflows │ ├── dependabot-merge.yml │ └── testing.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE ├── README.md ├── binder ├── apt.txt ├── environment.yml ├── populate_nobel_database.py ├── postBuild └── start ├── mkdocs.yml ├── project_init.sh ├── python_module └── mp_workshop │ ├── POTCARs │ ├── POT_GGA_PAW_PBE │ │ ├── POTCAR.Al.gz │ │ ├── POTCAR.Cr_pv.gz │ │ └── POTCAR.Si.gz │ └── __init__.py │ ├── __init__.py │ ├── atomate │ ├── __init__.py │ └── fake_vasp │ │ ├── Si_elastic_tensor │ │ ├── 0 │ │ │ ├── inputs │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── POTCAR │ │ │ └── outputs │ │ │ │ ├── AECCAR0.gz │ │ │ │ ├── AECCAR1.gz │ │ │ │ ├── AECCAR2.gz │ │ │ │ ├── CHG.gz │ │ │ │ ├── CHGCAR.gz │ │ │ │ ├── CONTCAR.gz │ │ │ │ ├── DOSCAR.gz │ │ │ │ ├── EIGENVAL.gz │ │ │ │ ├── FW--Si-elastic_deformation_0.gz │ │ │ │ ├── FW.json.gz │ │ │ │ ├── IBZKPT.gz │ │ │ │ ├── INCAR.gz │ │ │ │ ├── INCAR.orig.gz │ │ │ │ ├── KPOINTS.gz │ │ │ │ ├── KPOINTS.orig.gz │ │ │ │ ├── LOCPOT.gz │ │ │ │ ├── OSZICAR.gz │ │ │ │ ├── OUTCAR.gz │ │ │ │ ├── PCDAT.gz │ │ │ │ ├── POSCAR.gz │ │ │ │ ├── POSCAR.orig.gz │ │ │ │ ├── POTCAR.gz │ │ │ │ ├── POTCAR.orig.gz │ │ │ │ ├── PROCAR.gz │ │ │ │ ├── REPORT.gz │ │ │ │ ├── WAVECAR.gz │ │ │ │ ├── XDATCAR.gz │ │ │ │ ├── custodian.json.gz │ │ │ │ ├── std_err.txt.gz │ │ │ │ ├── transformations.json.gz │ │ │ │ ├── vasp.out.gz │ │ │ │ └── vasprun.xml.gz │ │ ├── 1 │ │ │ ├── inputs │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── POTCAR │ │ │ └── outputs │ │ │ │ ├── AECCAR0.gz │ │ │ │ ├── AECCAR1.gz │ │ │ │ ├── AECCAR2.gz │ │ │ │ ├── CHG.gz │ │ │ │ ├── CHGCAR.gz │ │ │ │ ├── CONTCAR.gz │ │ │ │ ├── DOSCAR.gz │ │ │ │ ├── EIGENVAL.gz │ │ │ │ ├── FW--Si-elastic_deformation_1.gz │ │ │ │ ├── FW.json.gz │ │ │ │ ├── IBZKPT.gz │ │ │ │ ├── INCAR.gz │ │ │ │ ├── INCAR.orig.gz │ │ │ │ ├── KPOINTS.gz │ │ │ │ ├── KPOINTS.orig.gz │ │ │ │ ├── LOCPOT.gz │ │ │ │ ├── OSZICAR.gz │ │ │ │ ├── OUTCAR.gz │ │ │ │ ├── PCDAT.gz │ │ │ │ ├── POSCAR.gz │ │ │ │ ├── POSCAR.orig.gz │ │ │ │ ├── POTCAR.gz │ │ │ │ ├── POTCAR.orig.gz │ │ │ │ ├── PROCAR.gz │ │ │ │ ├── REPORT.gz │ │ │ │ ├── WAVECAR.gz │ │ │ │ ├── XDATCAR.gz │ │ │ │ ├── custodian.json.gz │ │ │ │ ├── std_err.txt.gz │ │ │ │ ├── transformations.json.gz │ │ │ │ ├── vasp.out.gz │ │ │ │ └── vasprun.xml.gz │ │ ├── 2 │ │ │ └── outputs │ │ │ │ ├── FW--Analyze_Elastic_Data │ │ │ │ └── FW.json │ │ └── old │ │ │ ├── 1 │ │ │ ├── inputs │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── POTCAR │ │ │ └── outputs │ │ │ │ ├── AECCAR0.gz │ │ │ │ ├── AECCAR1.gz │ │ │ │ ├── AECCAR2.gz │ │ │ │ ├── CHG.gz │ │ │ │ ├── CHGCAR.gz │ │ │ │ ├── CONTCAR.gz │ │ │ │ ├── DOSCAR.gz │ │ │ │ ├── EIGENVAL.gz │ │ │ │ ├── FW--Si-elastic_deformation_1.gz │ │ │ │ ├── FW.json.gz │ │ │ │ ├── FW_submit.script.gz │ │ │ │ ├── IBZKPT.gz │ │ │ │ ├── INCAR.gz │ │ │ │ ├── INCAR.orig.gz │ │ │ │ ├── KPOINTS.gz │ │ │ │ ├── KPOINTS.orig.gz │ │ │ │ ├── LOCPOT.gz │ │ │ │ ├── OSZICAR.gz │ │ │ │ ├── OUTCAR.gz │ │ │ │ ├── PCDAT.gz │ │ │ │ ├── POSCAR.gz │ │ │ │ ├── POSCAR.orig.gz │ │ │ │ ├── POTCAR.gz │ │ │ │ ├── POTCAR.orig.gz │ │ │ │ ├── PROCAR.gz │ │ │ │ ├── REPORT.gz │ │ │ │ ├── Si-elastic_deformati-13989212.error.gz │ │ │ │ ├── Si-elastic_deformati-13989212.out.gz │ │ │ │ ├── WAVECAR.gz │ │ │ │ ├── XDATCAR.gz │ │ │ │ ├── custodian.json.gz │ │ │ │ ├── std_err.txt.gz │ │ │ │ ├── transformations.json.gz │ │ │ │ ├── vasp.out.gz │ │ │ │ └── vasprun.xml.gz │ │ │ └── 2 │ │ │ ├── inputs │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ │ └── outputs │ │ │ ├── AECCAR0.gz │ │ │ ├── AECCAR1.gz │ │ │ ├── AECCAR2.gz │ │ │ ├── CHG.gz │ │ │ ├── CHGCAR.gz │ │ │ ├── CONTCAR.gz │ │ │ ├── DOSCAR.gz │ │ │ ├── EIGENVAL.gz │ │ │ ├── FW--Si-elastic_deformation_0.gz │ │ │ ├── FW.json.gz │ │ │ ├── FW_submit.script.gz │ │ │ ├── IBZKPT.gz │ │ │ ├── INCAR.gz │ │ │ ├── INCAR.orig.gz │ │ │ ├── KPOINTS.gz │ │ │ ├── KPOINTS.orig.gz │ │ │ ├── LOCPOT.gz │ │ │ ├── OSZICAR.gz │ │ │ ├── OUTCAR.gz │ │ │ ├── PCDAT.gz │ │ │ ├── POSCAR.gz │ │ │ ├── POSCAR.orig.gz │ │ │ ├── POTCAR.gz │ │ │ ├── POTCAR.orig.gz │ │ │ ├── PROCAR.gz │ │ │ ├── REPORT.gz │ │ │ ├── Si-elastic_deformati-13989213.error.gz │ │ │ ├── Si-elastic_deformati-13989213.out.gz │ │ │ ├── WAVECAR.gz │ │ │ ├── XDATCAR.gz │ │ │ ├── custodian.json.gz │ │ │ ├── std_err.txt.gz │ │ │ ├── transformations.json.gz │ │ │ ├── vasp.out.gz │ │ │ └── vasprun.xml.gz │ │ ├── Si_nscf_line │ │ ├── inputs │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ └── outputs │ │ │ ├── CHG.gz │ │ │ ├── CHGCAR.gz │ │ │ ├── CONTCAR.gz │ │ │ ├── DOSCAR.gz │ │ │ ├── EIGENVAL.gz │ │ │ ├── FW.json.gz │ │ │ ├── INCAR.gz │ │ │ ├── INCAR.orig.gz │ │ │ ├── KPOINTS.gz │ │ │ ├── KPOINTS.orig.gz │ │ │ ├── OSZICAR.gz │ │ │ ├── OUTCAR.gz │ │ │ ├── PCDAT.gz │ │ │ ├── POSCAR.gz │ │ │ ├── POSCAR.orig.gz │ │ │ ├── POTCAR.gz │ │ │ ├── POTCAR.orig.gz │ │ │ ├── PROCAR.gz │ │ │ ├── REPORT.gz │ │ │ ├── WAVECAR.gz │ │ │ ├── XDATCAR.gz │ │ │ ├── custodian.json.gz │ │ │ ├── vasp.out.gz │ │ │ └── vasprun.xml.gz │ │ ├── Si_nscf_uniform │ │ ├── inputs │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ └── outputs │ │ │ ├── CHG.gz │ │ │ ├── CHGCAR.gz │ │ │ ├── CONTCAR.gz │ │ │ ├── DOSCAR.gz │ │ │ ├── EIGENVAL.gz │ │ │ ├── FW.json.gz │ │ │ ├── INCAR.gz │ │ │ ├── INCAR.orig.gz │ │ │ ├── KPOINTS.gz │ │ │ ├── KPOINTS.orig.gz │ │ │ ├── OSZICAR.gz │ │ │ ├── OUTCAR.gz │ │ │ ├── PCDAT.gz │ │ │ ├── POSCAR.gz │ │ │ ├── POSCAR.orig.gz │ │ │ ├── POTCAR.gz │ │ │ ├── POTCAR.orig.gz │ │ │ ├── PROCAR.gz │ │ │ ├── REPORT.gz │ │ │ ├── WAVECAR.gz │ │ │ ├── XDATCAR.gz │ │ │ ├── custodian.json.gz │ │ │ ├── vasp.out.gz │ │ │ └── vasprun.xml.gz │ │ ├── Si_static │ │ ├── inputs │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ └── outputs │ │ │ ├── AECCAR0.gz │ │ │ ├── AECCAR1.gz │ │ │ ├── AECCAR2.gz │ │ │ ├── CHG.gz │ │ │ ├── CHGCAR.gz │ │ │ ├── CONTCAR.gz │ │ │ ├── DOSCAR.gz │ │ │ ├── EIGENVAL.gz │ │ │ ├── FW.json.gz │ │ │ ├── IBZKPT.gz │ │ │ ├── INCAR.gz │ │ │ ├── INCAR.orig.gz │ │ │ ├── KPOINTS.gz │ │ │ ├── KPOINTS.orig.gz │ │ │ ├── LOCPOT.gz │ │ │ ├── OSZICAR.gz │ │ │ ├── OUTCAR.gz │ │ │ ├── PCDAT.gz │ │ │ ├── POSCAR.gz │ │ │ ├── POSCAR.orig.gz │ │ │ ├── POTCAR.gz │ │ │ ├── POTCAR.orig.gz │ │ │ ├── PROCAR.gz │ │ │ ├── REPORT.gz │ │ │ ├── WAVECAR.gz │ │ │ ├── XDATCAR.gz │ │ │ ├── custodian.json.gz │ │ │ ├── vasp.out.gz │ │ │ └── vasprun.xml.gz │ │ └── Si_structure_opt │ │ ├── inputs │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── POTCAR │ │ └── outputs │ │ ├── CHG.relax1.gz │ │ ├── CHG.relax2.gz │ │ ├── CHGCAR.relax1.gz │ │ ├── CHGCAR.relax2.gz │ │ ├── CONTCAR.relax1.gz │ │ ├── CONTCAR.relax2.gz │ │ ├── DOSCAR.relax1.gz │ │ ├── DOSCAR.relax2.gz │ │ ├── EIGENVAL.relax1.gz │ │ ├── EIGENVAL.relax2.gz │ │ ├── IBZKPT.relax1.gz │ │ ├── IBZKPT.relax2.gz │ │ ├── INCAR │ │ ├── INCAR.relax1.gz │ │ ├── INCAR.relax2.gz │ │ ├── KPOINTS │ │ ├── KPOINTS.relax1.gz │ │ ├── KPOINTS.relax2.gz │ │ ├── OSZICAR.relax1.gz │ │ ├── OSZICAR.relax2.gz │ │ ├── OUTCAR.relax1.gz │ │ ├── OUTCAR.relax2.gz │ │ ├── PCDAT.relax1.gz │ │ ├── PCDAT.relax2.gz │ │ ├── POSCAR │ │ ├── POSCAR.relax1.gz │ │ ├── POSCAR.relax2.gz │ │ ├── POTCAR │ │ ├── POTCAR.relax1.gz │ │ ├── POTCAR.relax2.gz │ │ ├── PROCAR.relax1.gz │ │ ├── PROCAR.relax2.gz │ │ ├── REPORT.relax1.gz │ │ ├── REPORT.relax2.gz │ │ ├── WAVECAR.relax1.gz │ │ ├── WAVECAR.relax2.gz │ │ ├── XDATCAR.relax1.gz │ │ ├── XDATCAR.relax2.gz │ │ ├── vasp.out.relax1.gz │ │ ├── vasp.out.relax2.gz │ │ ├── vasprun.xml.relax1.gz │ │ └── vasprun.xml.relax2.gz │ ├── fireworks_config │ ├── __init__.py │ ├── db.json │ └── my_launchpad.yaml │ └── mpcontribs │ ├── __init__.py │ ├── data.json.gz │ ├── data.py │ ├── raw_data.json.gz │ ├── raw_data.py │ ├── rii-database-2020-01-19.zip │ └── usernames ├── requirements-docs.txt ├── requirements-testing.txt ├── requirements.txt ├── setup.cfg ├── setup.py └── workshop ├── CNAME ├── assets ├── config.js ├── materials_project_logo_white.svg └── workshop.css ├── code_of_conduct.md ├── index.md ├── lessons ├── 01_website_walkthrough │ ├── Website Walkthrough Slides.pdf │ ├── website_walkthrough.md │ ├── workshop-material-details.png │ ├── workshop-search-interface.png │ └── workshop-search-results.png ├── 02_intro_pymatgen │ ├── 1 - pymatgen foundations.ipynb │ ├── 1- pymatgen foundations exercises.ipynb │ ├── BaTiO3.cif │ ├── benzene.xyz │ ├── furan.xyz │ ├── methane.xyz │ └── water.xyz ├── 03_heterointerfaces │ ├── LiFePO4.cif │ ├── Main Lesson.ipynb │ └── Si.cif ├── 04_materials_api │ ├── MAPI Exercise 1 Solutions.ipynb │ ├── MAPI Exercise 1.ipynb │ ├── MAPI Exercise 2 Solutions.ipynb │ ├── MAPI Exercise 2.ipynb │ ├── MAPI Lesson (empty).ipynb │ ├── MAPI Lesson (filled).ipynb │ └── images │ │ └── endpoints_website.png ├── 05_automated_dft │ ├── Exercises-Solutions.ipynb │ ├── Exercises.ipynb │ ├── Lesson.ipynb │ ├── example_QChem_ethylene_carbonate │ │ ├── mol.qin.gz │ │ ├── mol.qout.gz │ │ └── solvent_data.gz │ ├── example_VASP_Al16Cr10 │ │ ├── DOSCAR.gz │ │ ├── INCAR.gz │ │ ├── KPOINTS.gz │ │ ├── OUTCAR.gz │ │ ├── PCDAT.gz │ │ ├── POSCAR.gz │ │ ├── POTCAR.gz │ │ ├── std_err.txt.gz │ │ ├── vasp.out.gz │ │ └── vasprun.xml.gz │ └── example_files │ │ ├── Al16Cr10.cif │ │ ├── POSCAR.gz │ │ ├── Si.CIF │ │ └── ethylene_carbonate.xyz ├── 06_exploring_synthesis │ ├── Exploring Synthesis (blank).ipynb │ ├── Exploring Synthesis (filled).ipynb │ └── assets │ │ ├── .png │ │ ├── banner.png │ │ ├── interface_pd.png │ │ ├── interface_rxn.png │ │ ├── logo.png │ │ ├── small_rxn_network.png │ │ └── ymno3.png ├── 07_mpcontribs │ ├── contribute.ipynb │ └── refractivesqlite │ │ ├── __init__.py │ │ ├── dboperations.py │ │ └── material.py └── 08_ml_matminer │ ├── matminer-notes.ipynb │ ├── resources │ ├── dielectric_constant_featurized.json │ ├── elastic_tensor_2015_cleaned.json │ ├── elastic_tensor_2015_featurized.json │ ├── featurizers_overview.png │ ├── matminer.png │ ├── mb.png │ ├── ml_workflow.png │ ├── mpcontribs.png │ └── website_mb.png │ ├── unit-1-exercises-answers.ipynb │ ├── unit-1-exercises.ipynb │ ├── unit-2-exercises-answers.ipynb │ ├── unit-2-exercises.ipynb │ ├── unit-3-exercies-answers.ipynb │ └── unit-3-exercies.ipynb ├── logistics ├── api_key.png ├── cocalc_chat.png ├── logistics.md ├── mp_api_page.png ├── mpcontribs_more.png └── mpcontribs_more_dropdown.png ├── people ├── aepstein.jpeg ├── amuller.jpg ├── ardunn.jpeg ├── arutt.jpg ├── bli.jpg ├── cmccandler.jpeg ├── ctodonnell.jpeg ├── esivonxay.png ├── hli98.jpeg ├── hling.jpeg ├── jburns.jpeg ├── jcheng.png ├── jmunro.jpg ├── kfong.jpg ├── kpersson.jpg ├── mkhorton.jpg ├── mmcdermott.jpg ├── mvenetos.jpeg ├── mwen.jpeg ├── oandriuc.jpg ├── people.md ├── phuck.jpg ├── rkingsbury.jpg ├── ryang.jpeg ├── sdwaraknath.png └── vbaibakova.jpeg └── primer ├── 01_basic_python ├── 0 - Introduction and Jupyter Use.ipynb ├── 1 - Python Primer.ipynb ├── Exercise_Solutions.ipynb ├── Exercises.ipynb └── example_data.csv ├── 02_python_part2 ├── data │ └── atomic_weights.json ├── exercises.ipynb ├── exercises_solved.ipynb └── lessons.ipynb ├── 03_MongoDB_part1 ├── exercise_01.ipynb ├── exercise_02.ipynb ├── exercise_03.ipynb ├── lessons_filled.ipynb ├── lessons_unfilled.ipynb └── solved │ ├── exercise_01_solved.ipynb │ ├── exercise_02_solved.ipynb │ └── exercise_03_solved.ipynb └── 04_Python_environments ├── 1_pip_and_conda.ipynb ├── 2_google_colab.ipynb ├── 2_google_colab_blank.ipynb ├── Exercises-Blank.ipynb ├── Exercises.ipynb ├── README.md └── env_installer ├── construct.yaml └── pip-dependencies.sh /.dockerignore: -------------------------------------------------------------------------------- 1 | fireworks 2 | .git 3 | static 4 | -------------------------------------------------------------------------------- /.github/dependabot.yml: 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