├── .coveralls.yml ├── .github └── workflows │ └── python-publish.yml ├── .travis.yml ├── LICENSE ├── README.md ├── c ├── correlation.c ├── displacements.c └── mem.c ├── doc └── QuickGuide.pdf ├── dynaphopy ├── __init__.py ├── analysis │ ├── __init__.py │ ├── coordinates.py │ ├── energy.py │ ├── fitting │ │ ├── __init__.py │ │ └── fitting_functions.py │ ├── modes.py │ ├── peaksearch.py │ └── thermal_properties.py ├── atoms.py ├── dynamics.py ├── generate_cell.py ├── interface │ ├── __init__.py │ ├── interactive_ui.py │ ├── iofile │ │ ├── __init__.py │ │ └── trajectory_parsers.py │ ├── lammps_link.py │ └── phonopy_link.py ├── parameters.py ├── power_spectrum │ └── __init__.py └── projection.py ├── examples ├── GaN_lammps │ ├── FORCE_CONSTANTS_3x3x3 │ ├── GaN.tersoff │ ├── POSCAR_unitcell │ ├── README │ ├── data.gan │ ├── dos.png │ ├── in.md_pos │ ├── in.md_vel │ ├── input_gan │ ├── log.lammps │ ├── output_dynaphopy │ ├── phonon_dispersion.png │ ├── phonon_dispersion_and_linewidths.png │ ├── quasiparticles_data.yaml │ └── renormalized_fc ├── Si_VASP │ ├── FORCE_SETS_2x2x2 │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POSCAR_unitcell │ ├── README │ ├── dos.png │ ├── input_si │ ├── output_dynaphopy │ ├── phonon_dispersion.png │ ├── quasiparticles_data.yaml │ └── renormalized_fc ├── api_scripts │ ├── script_silicon.py │ └── silicon_pure.py ├── inputs │ ├── input_AlN │ ├── input_GaN │ ├── input_Ge │ ├── input_MgO │ ├── input_diamond │ └── input_silicon └── lammps_interface │ ├── GaN │ ├── GaN.tersoff │ ├── POSCAR_unitcell │ ├── README.txt │ ├── in.lammps │ └── input_dynaphopy │ └── Si │ ├── FORCE_CONSTANTS │ ├── POSCAR_unitcell │ ├── README.txt │ ├── SiCGe.tersoff │ ├── data_unitcell.si │ ├── in.lammps │ ├── input_si │ └── silicon_script.py ├── requirements.txt ├── scripts ├── concath5 ├── dynaphopy ├── fitdata ├── qha_extract ├── qha_quasiparticle.py └── rfc_calc ├── setup.py └── unittest ├── Ag2Cu2O4_data ├── FORCE_SETS └── POSCAR ├── Ag2Cu2O4_test.py ├── GaN_data ├── 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