LICENSE
MANIFEST.in
README.md
setup.py
EZFF.egg-info/PKG-INFO
EZFF.egg-info/SOURCES.txt
EZFF.egg-info/dependency_links.txt
EZFF.egg-info/requires.txt
EZFF.egg-info/top_level.txt
docs/Makefile
docs/algorithms.rst
docs/basic.rst
docs/code_documentation.rst
docs/conf.py
docs/errors.rst
docs/examples.rst
docs/ezff.rst
docs/ffio.rst
docs/index.rst
docs/interfaces.gulp.rst
docs/interfaces.qchem.rst
docs/interfaces.vasp.rst
docs/utils.reaxff.rst
examples/hybrid-lj-atm-lammps-serial/run.py
examples/hybrid-lj-atm-lammps-serial/template
examples/hybrid-lj-atm-lammps-serial/variable_bounds
examples/hybrid-lj-atm-lammps-serial/ground_truths/POSCAR
examples/lj-gulp-save-restart/run_step1_save.py
examples/lj-gulp-save-restart/run_step2_restart.py
examples/lj-gulp-save-restart/template
examples/lj-gulp-save-restart/variable_bounds
examples/lj-gulp-save-restart/ground_truths/POSCAR
examples/lj-gulp-serial/run.py
examples/lj-gulp-serial/template
examples/lj-gulp-serial/variable_bounds
examples/lj-gulp-serial/ground_truths/POSCAR
examples/lj-lammps-serial/run.py
examples/lj-lammps-serial/template
examples/lj-lammps-serial/variable_bounds
examples/lj-lammps-serial/ground_truths/POSCAR
examples/pedone-lammps-parallel-multi/run.py
examples/pedone-lammps-parallel-multi/template
examples/pedone-lammps-parallel-multi/variable_bounds
examples/pedone-lammps-parallel-multi/ground_truths/POSCAR
examples/reaxff-charge-gulp-serial/ffield
examples/reaxff-charge-gulp-serial/run.py
examples/reaxff-charge-gulp-serial/ground_truths/optCHOSx.out
examples/reaxff-charge-gulp-serial/ground_truths/scanCHOSx.out
examples/reaxff-distortion-gulp-serial/ffield
examples/reaxff-distortion-gulp-serial/run.py
examples/reaxff-distortion-gulp-serial/run.py~
examples/reaxff-distortion-gulp-serial/ground_truths/optCHOSx.out
examples/reaxff-distortion-gulp-serial/ground_truths/scanCHOSx.out
examples/reaxff-lammps-parallel-multi/ffield
examples/reaxff-lammps-parallel-multi/run.py
examples/reaxff-lammps-parallel-multi/ground_truths/optCHOSx.out
examples/reaxff-lammps-parallel-multi/ground_truths/dissociation_length_scan/CHOSx.run1.out
examples/reaxff-lammps-parallel-multi/ground_truths/dissociation_length_scan/CHOSx.run2.out
examples/reaxff-lammps-parallel-multi/ground_truths/dissociation_length_scan/CHOSx.run3.out
examples/reaxff-lammps-parallel-multi/ground_truths/frequency_length_scan/CHOSx.out
examples/sw-gulp-multialgo/run.py
examples/sw-gulp-multialgo/template
examples/sw-gulp-multialgo/variable_bounds
examples/sw-gulp-multialgo/ground_truths/compressed/G_S.dat
examples/sw-gulp-multialgo/ground_truths/compressed/G_Y.dat
examples/sw-gulp-multialgo/ground_truths/compressed/POSCAR
examples/sw-gulp-multialgo/ground_truths/compressed/S_X.dat
examples/sw-gulp-multialgo/ground_truths/compressed/X_G.dat
examples/sw-gulp-multialgo/ground_truths/compressed/Y_S.dat
examples/sw-gulp-multialgo/ground_truths/expanded/G_S.dat
examples/sw-gulp-multialgo/ground_truths/expanded/G_Y.dat
examples/sw-gulp-multialgo/ground_truths/expanded/POSCAR
examples/sw-gulp-multialgo/ground_truths/expanded/S_X.dat
examples/sw-gulp-multialgo/ground_truths/expanded/X_G.dat
examples/sw-gulp-multialgo/ground_truths/expanded/Y_S.dat
examples/sw-gulp-multialgo/ground_truths/relaxed/G_S.dat
examples/sw-gulp-multialgo/ground_truths/relaxed/G_Y.dat
examples/sw-gulp-multialgo/ground_truths/relaxed/POSCAR
examples/sw-gulp-multialgo/ground_truths/relaxed/S_X.dat
examples/sw-gulp-multialgo/ground_truths/relaxed/X_G.dat
examples/sw-gulp-multialgo/ground_truths/relaxed/Y_S.dat
examples/sw-gulp-parallel-mpi/run.py
examples/sw-gulp-parallel-mpi/template
examples/sw-gulp-parallel-mpi/variable_bounds
examples/sw-gulp-parallel-mpi/ground_truths/compressed/G_S.dat
examples/sw-gulp-parallel-mpi/ground_truths/compressed/G_Y.dat
examples/sw-gulp-parallel-mpi/ground_truths/compressed/POSCAR
examples/sw-gulp-parallel-mpi/ground_truths/compressed/S_X.dat
examples/sw-gulp-parallel-mpi/ground_truths/compressed/X_G.dat
examples/sw-gulp-parallel-mpi/ground_truths/compressed/Y_S.dat
examples/sw-gulp-parallel-mpi/ground_truths/expanded/G_S.dat
examples/sw-gulp-parallel-mpi/ground_truths/expanded/G_Y.dat
examples/sw-gulp-parallel-mpi/ground_truths/expanded/POSCAR
examples/sw-gulp-parallel-mpi/ground_truths/expanded/S_X.dat
examples/sw-gulp-parallel-mpi/ground_truths/expanded/X_G.dat
examples/sw-gulp-parallel-mpi/ground_truths/expanded/Y_S.dat
examples/sw-gulp-parallel-mpi/ground_truths/relaxed/G_S.dat
examples/sw-gulp-parallel-mpi/ground_truths/relaxed/G_Y.dat
examples/sw-gulp-parallel-mpi/ground_truths/relaxed/POSCAR
examples/sw-gulp-parallel-mpi/ground_truths/relaxed/S_X.dat
examples/sw-gulp-parallel-mpi/ground_truths/relaxed/X_G.dat
examples/sw-gulp-parallel-mpi/ground_truths/relaxed/Y_S.dat
examples/sw-gulp-parallel-multi/run.py
examples/sw-gulp-parallel-multi/template
examples/sw-gulp-parallel-multi/variable_bounds
examples/sw-gulp-parallel-multi/ground_truths/compressed/G_S.dat
examples/sw-gulp-parallel-multi/ground_truths/compressed/G_Y.dat
examples/sw-gulp-parallel-multi/ground_truths/compressed/POSCAR
examples/sw-gulp-parallel-multi/ground_truths/compressed/S_X.dat
examples/sw-gulp-parallel-multi/ground_truths/compressed/X_G.dat
examples/sw-gulp-parallel-multi/ground_truths/compressed/Y_S.dat
examples/sw-gulp-parallel-multi/ground_truths/expanded/G_S.dat
examples/sw-gulp-parallel-multi/ground_truths/expanded/G_Y.dat
examples/sw-gulp-parallel-multi/ground_truths/expanded/POSCAR
examples/sw-gulp-parallel-multi/ground_truths/expanded/S_X.dat
examples/sw-gulp-parallel-multi/ground_truths/expanded/X_G.dat
examples/sw-gulp-parallel-multi/ground_truths/expanded/Y_S.dat
examples/sw-gulp-parallel-multi/ground_truths/relaxed/G_S.dat
examples/sw-gulp-parallel-multi/ground_truths/relaxed/G_Y.dat
examples/sw-gulp-parallel-multi/ground_truths/relaxed/POSCAR
examples/sw-gulp-parallel-multi/ground_truths/relaxed/S_X.dat
examples/sw-gulp-parallel-multi/ground_truths/relaxed/X_G.dat
examples/sw-gulp-parallel-multi/ground_truths/relaxed/Y_S.dat
examples/sw-gulp-serial/run.py
examples/sw-gulp-serial/template
examples/sw-gulp-serial/variable_bounds
examples/sw-gulp-serial/ground_truths/compressed/GM.dat
examples/sw-gulp-serial/ground_truths/compressed/KG.dat
examples/sw-gulp-serial/ground_truths/compressed/MK.dat
examples/sw-gulp-serial/ground_truths/compressed/POSCAR
examples/sw-gulp-serial/ground_truths/expanded/GM.dat
examples/sw-gulp-serial/ground_truths/expanded/KG.dat
examples/sw-gulp-serial/ground_truths/expanded/MK.dat
examples/sw-gulp-serial/ground_truths/expanded/POSCAR
examples/sw-gulp-serial/ground_truths/relaxed/GM.dat
examples/sw-gulp-serial/ground_truths/relaxed/KG.dat
examples/sw-gulp-serial/ground_truths/relaxed/MK.dat
examples/sw-gulp-serial/ground_truths/relaxed/POSCAR
examples/vashishta-lammps-serial/run.py
examples/vashishta-lammps-serial/template
examples/vashishta-lammps-serial/variable_bounds
examples/vashishta-lammps-serial/ground_truths/POSCAR
ezff/__init__.py
ezff/errors.py
ezff/ffio.py
ezff/interfaces/__init__.py
ezff/interfaces/gulp.py
ezff/interfaces/lammps.py
ezff/interfaces/qchem.py
ezff/interfaces/rxmd.py
ezff/interfaces/vasp.py
ezff/utils/__init__.py
ezff/utils/atomic_properties.py
ezff/utils/convert_units.py
ezff/utils/reaxff.py
tests/test_all.py