LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.json
setup.py
aiida_gulp/__init__.py
aiida_gulp/unit_styles.py
aiida_gulp.egg-info/PKG-INFO
aiida_gulp.egg-info/SOURCES.txt
aiida_gulp.egg-info/dependency_links.txt
aiida_gulp.egg-info/entry_points.txt
aiida_gulp.egg-info/requires.txt
aiida_gulp.egg-info/top_level.txt
aiida_gulp/calculations/__init__.py
aiida_gulp/calculations/gulp_abstract.py
aiida_gulp/calculations/gulp_fitting.py
aiida_gulp/calculations/gulp_optimize.py
aiida_gulp/calculations/gulp_single.py
aiida_gulp/cmndline/__init__.py
aiida_gulp/cmndline/potentials.py
aiida_gulp/common/__init__.py
aiida_gulp/common/atoms.py
aiida_gulp/common/dict_funcs.py
aiida_gulp/common/kpoints.py
aiida_gulp/common/mapping.py
aiida_gulp/common/parsing.py
aiida_gulp/data/__init__.py
aiida_gulp/data/potential.py
aiida_gulp/data/symmetry.py
aiida_gulp/parsers/__init__.py
aiida_gulp/parsers/parse_fitting.py
aiida_gulp/parsers/parse_opt.py
aiida_gulp/parsers/parse_single.py
aiida_gulp/parsers/raw/__init__.py
aiida_gulp/parsers/raw/parse_output_common.py
aiida_gulp/parsers/raw/parse_output_fit.py
aiida_gulp/parsers/raw/parse_output_std.py
aiida_gulp/parsers/raw/write_geometry.py
aiida_gulp/parsers/raw/write_input.py
aiida_gulp/parsers/raw/write_input_fitting.py
aiida_gulp/potentials/__init__.py
aiida_gulp/potentials/base.py
aiida_gulp/potentials/common.py
aiida_gulp/potentials/lj.py
aiida_gulp/potentials/raw_reaxff.py
aiida_gulp/potentials/reaxff.py
aiida_gulp/symmetry/__init__.py
aiida_gulp/symmetry/symmetry.py
aiida_gulp/tests/__init__.py
aiida_gulp/tests/mock_gulp.py
aiida_gulp/tests/resources.py
aiida_gulp/tests/utils.py
aiida_gulp/tests/raw_files/__init__.py
aiida_gulp/tests/raw_files/cif/__init__.py
aiida_gulp/tests/raw_files/cif/pyrite.cif
aiida_gulp/tests/raw_files/gulp/__init__.py
aiida_gulp/tests/raw_files/gulp/failed/__init__.py
aiida_gulp/tests/raw_files/gulp/failed/empty_error.gout
aiida_gulp/tests/raw_files/gulp/failed/opt_step_limit.gout
aiida_gulp/tests/raw_files/gulp/fit_lj_fes/__init__.py
aiida_gulp/tests/raw_files/gulp/fit_lj_fes/fitting.grs
aiida_gulp/tests/raw_files/gulp/fit_lj_fes/main.gin
aiida_gulp/tests/raw_files/gulp/fit_lj_fes/main.gout
aiida_gulp/tests/raw_files/gulp/fit_lj_fes/main_stderr.txt
aiida_gulp/tests/raw_files/gulp/fit_reaxff_fes/__init__.py
aiida_gulp/tests/raw_files/gulp/fit_reaxff_fes/fitting.grs
aiida_gulp/tests/raw_files/gulp/fit_reaxff_fes/main.gin
aiida_gulp/tests/raw_files/gulp/fit_reaxff_fes/main.gout
aiida_gulp/tests/raw_files/gulp/fit_reaxff_fes/main_stderr.txt
aiida_gulp/tests/raw_files/gulp/non_primitive_opt/__init__.py
aiida_gulp/tests/raw_files/gulp/non_primitive_opt/main.gin
aiida_gulp/tests/raw_files/gulp/non_primitive_opt/main.gout
aiida_gulp/tests/raw_files/gulp/non_primitive_opt/readme.txt
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite/__init__.py
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite/main.gin
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite/main.gout
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite/output.cif
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite_symm/__init__.py
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite_symm/main.gin
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite_symm/main.gout
aiida_gulp/tests/raw_files/gulp/optimize_lj_pyrite_symm/output.cif
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite/__init__.py
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite/main.gin
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite/main.gout
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite/output.cif
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite_symm/__init__.py
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite_symm/main.gin
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite_symm/main.gout
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite_symm/main_stderr.txt
aiida_gulp/tests/raw_files/gulp/optimize_reaxff_pyrite_symm/output.cif
aiida_gulp/tests/raw_files/gulp/potentials/FeCrOSCH.reaxff
aiida_gulp/tests/raw_files/gulp/potentials/__init__.py
aiida_gulp/tests/raw_files/gulp/s2_polymer_opt/__init__.py
aiida_gulp/tests/raw_files/gulp/s2_polymer_opt/main.gin
aiida_gulp/tests/raw_files/gulp/s2_polymer_opt/main.gout
aiida_gulp/tests/raw_files/gulp/s2_polymer_opt/main_stderr.txt
aiida_gulp/tests/raw_files/gulp/s2_polymer_opt/output.cif
aiida_gulp/tests/raw_files/gulp/single_lj_pyrite/__init__.py
aiida_gulp/tests/raw_files/gulp/single_lj_pyrite/main.gin
aiida_gulp/tests/raw_files/gulp/single_lj_pyrite/main.gout
aiida_gulp/tests/raw_files/gulp/single_reaxff_pyrite/__init__.py
aiida_gulp/tests/raw_files/gulp/single_reaxff_pyrite/main.gin
aiida_gulp/tests/raw_files/gulp/single_reaxff_pyrite/main.gout
aiida_gulp/tests/raw_files/gulp/surface_opt/__init__.py
aiida_gulp/tests/raw_files/gulp/surface_opt/main.gin
aiida_gulp/tests/raw_files/gulp/surface_opt/main.gout
aiida_gulp/tests/raw_files/gulp/surface_opt/readme.txt
aiida_gulp/tests/test_calculations/__init__.py
aiida_gulp/tests/test_calculations/test_fitting.py
aiida_gulp/tests/test_calculations/test_gulp_optimize.py
aiida_gulp/tests/test_calculations/test_gulp_single.py
aiida_gulp/tests/test_parsers/__init__.py
aiida_gulp/tests/test_parsers/test_parse_main.py
aiida_gulp/tests/test_parsers/test_parse_output_fit.py
aiida_gulp/tests/test_parsers/test_parse_output_std.py
aiida_gulp/tests/test_parsers/test_write_input.py
aiida_gulp/tests/test_potentials/__init__.py
aiida_gulp/tests/test_potentials/test_base.py
aiida_gulp/tests/test_potentials/test_lj.py
aiida_gulp/tests/test_potentials/test_reaxff.py
aiida_gulp/tests/test_symmetry/__init__.py
aiida_gulp/tests/test_symmetry/test_symmetry.py
aiida_gulp/validation/__init__.py
aiida_gulp/validation/utils.py
aiida_gulp/validation/schemas/__init__.py
aiida_gulp/validation/schemas/fitting.base.schema.json
aiida_gulp/validation/schemas/fitting.lj.schema.json
aiida_gulp/validation/schemas/fitting.reaxff.schema.json
aiida_gulp/validation/schemas/fitting_settings.schema.json
aiida_gulp/validation/schemas/gulp_optimize.schema.json
aiida_gulp/validation/schemas/potential.base.schema.json
aiida_gulp/validation/schemas/potential.lj.schema.json
aiida_gulp/validation/schemas/potential.reaxff.schema.json
aiida_gulp/validation/schemas/structure.schema.json
aiida_gulp/validation/schemas/symmetry.schema.json