├── .gitignore ├── Persson_Intro.pdf ├── README.md ├── api_use └── api_use.ipynb ├── db ├── CuAu │ ├── Au │ │ ├── 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.orig.gz │ │ ├── INCAR.relax1.gz │ │ ├── INCAR.relax2.gz │ │ ├── KPOINTS │ │ ├── KPOINTS.orig.gz │ │ ├── KPOINTS.relax1.gz │ │ ├── KPOINTS.relax2.gz │ │ ├── OSZICAR.relax1.gz │ │ ├── OSZICAR.relax2.gz │ │ ├── OUTCAR.relax1.gz │ │ ├── OUTCAR.relax2.gz │ │ ├── PCDAT.gz │ │ ├── POSCAR │ │ ├── POSCAR.orig.gz │ │ ├── POSCAR.relax1.gz │ │ ├── POSCAR.relax2.gz │ │ ├── POTCAR │ │ ├── POTCAR.gz │ │ ├── POTCAR.orig.gz │ │ ├── PROCAR.relax1.gz │ │ ├── PROCAR.relax2.gz │ │ ├── REPORT.gz │ │ ├── XDATCAR.gz │ │ ├── custodian.json.gz │ │ ├── job.err │ │ ├── run.log │ │ ├── run.log.gz │ │ ├── run_vasp.out │ │ ├── std_err.txt.gz │ │ ├── submit_script │ │ ├── submit_script.gz │ │ ├── vasp.out.relax1.gz │ │ ├── vasp.out.relax2.gz │ │ ├── vasprun.xml.relax1.gz │ │ └── vasprun.xml.relax2.gz │ ├── Cu │ │ ├── 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.orig.gz │ │ ├── INCAR.relax1.gz │ │ ├── INCAR.relax2.gz │ │ ├── KPOINTS │ │ ├── KPOINTS.orig.gz │ │ ├── KPOINTS.relax1.gz │ │ ├── KPOINTS.relax2.gz │ │ ├── OSZICAR.relax1.gz │ │ ├── OSZICAR.relax2.gz │ │ ├── OUTCAR.relax1.gz │ │ ├── OUTCAR.relax2.gz │ │ ├── PCDAT.gz │ │ ├── POSCAR │ │ ├── POSCAR.orig.gz │ │ ├── POSCAR.relax1.gz │ │ ├── POSCAR.relax2.gz │ │ ├── POTCAR │ │ ├── POTCAR.gz │ │ ├── POTCAR.orig.gz │ │ ├── PROCAR.relax1.gz │ │ ├── PROCAR.relax2.gz │ │ ├── REPORT.gz │ │ ├── XDATCAR.gz │ │ ├── custodian.json.gz │ │ ├── job.err │ │ ├── run.log │ │ ├── run.log.gz │ │ ├── run_vasp.out │ │ ├── std_err.txt.gz │ │ ├── submit_script │ │ ├── submit_script.gz │ │ ├── vasp.out.relax1.gz │ │ ├── vasp.out.relax2.gz │ │ ├── vasprun.xml.relax1.gz │ │ └── vasprun.xml.relax2.gz │ └── CuAu │ │ ├── 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.orig.gz │ │ ├── INCAR.relax1.gz │ │ ├── INCAR.relax2.gz │ │ ├── KPOINTS │ │ ├── KPOINTS.orig.gz │ │ ├── KPOINTS.relax1.gz │ │ ├── KPOINTS.relax2.gz │ │ ├── OSZICAR.relax1.gz │ │ ├── OSZICAR.relax2.gz │ │ ├── OUTCAR.relax1.gz │ │ ├── OUTCAR.relax2.gz │ │ ├── PCDAT.gz │ │ ├── POSCAR │ │ ├── POSCAR.orig.gz │ │ ├── POSCAR.relax1.gz │ │ ├── POSCAR.relax2.gz │ │ ├── POTCAR │ │ ├── POTCAR.gz │ │ ├── POTCAR.orig.gz │ │ ├── PROCAR.relax1.gz │ │ ├── PROCAR.relax2.gz │ │ ├── REPORT.gz │ │ ├── XDATCAR.gz │ │ ├── custodian.json.gz │ │ ├── job.err │ │ ├── run.log │ │ ├── run.log.gz │ │ ├── run_vasp.out │ │ ├── std_err.txt.gz │ │ ├── submit_script │ │ ├── submit_script.gz │ │ ├── vasp.out.relax1.gz │ │ ├── vasp.out.relax2.gz │ │ ├── vasprun.xml.relax1.gz │ │ └── vasprun.xml.relax2.gz ├── MPWorkshop - MaterialsDatabases.pdf ├── Procfile ├── README.md ├── db.json ├── example.yaml └── requirements.txt ├── fireworks ├── fireworks.ipynb ├── img │ ├── fw_model.png │ └── multiple_fw.png └── reference_notebook.ipynb ├── manual_wflow ├── Si_bandstructure.ipynb └── outputs │ ├── Si_NonSCF │ ├── AECCAR0 │ ├── AECCAR1 │ ├── AECCAR2 │ ├── CHG │ ├── CHGCAR │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── LOCPOT │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── PROCAR │ ├── REPORT │ ├── WAVECAR │ ├── XDATCAR │ └── vasprun.xml │ ├── Si_Opt │ ├── CHG │ ├── CHGCAR │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── PROCAR │ ├── REPORT │ ├── WAVECAR │ ├── XDATCAR │ └── vasprun.xml │ └── Si_Static │ ├── AECCAR0 │ ├── AECCAR1 │ ├── AECCAR2 │ ├── CHG │ ├── CHGCAR │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── LOCPOT │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── PROCAR │ ├── REPORT │ ├── WAVECAR │ ├── XDATCAR │ └── vasprun.xml ├── matmethods ├── Introduction.ipynb ├── References │ └── Si_electronic_structure.ipynb ├── Si_elasticity.ipynb ├── Si_electronic_structure.ipynb ├── db.json ├── elastic_wf.png ├── es_wf.png ├── helper_functions.py └── my_launchpad.yaml ├── mpcontribs.html ├── pymatgen_core ├── LiS_XRD.png ├── Nb2O5.cif ├── pymatgen_core.ipynb └── sample_elastic.json └── website └── website_walkthrough.ipynb /.gitignore: -------------------------------------------------------------------------------- 1 | .ipynb_checkpoints 2 | venv/ 3 | -------------------------------------------------------------------------------- /Persson_Intro.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/workshop-2016/HEAD/Persson_Intro.pdf 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