LICENSE
README.md
pyproject.toml
fitsnap3/__init__.py
fitsnap3/__main__.py
fitsnap3/fitsnap.py
fitsnap3.egg-info/PKG-INFO
fitsnap3.egg-info/SOURCES.txt
fitsnap3.egg-info/dependency_links.txt
fitsnap3.egg-info/requires.txt
fitsnap3.egg-info/top_level.txt
fitsnap3lib/__init__.py
fitsnap3lib/fitsnap.py
fitsnap3lib/initialize.py
fitsnap3lib/parallel_output.py
fitsnap3lib/parallel_tools.py
fitsnap3lib/calculators/__init__.py
fitsnap3lib/calculators/basic_calculator.py
fitsnap3lib/calculators/calculator.py
fitsnap3lib/calculators/calculator_factory.py
fitsnap3lib/calculators/lammps_base.py
fitsnap3lib/calculators/lammps_custom.py
fitsnap3lib/calculators/lammps_pace.py
fitsnap3lib/calculators/lammps_snap.py
fitsnap3lib/calculators/template_calculator.py
fitsnap3lib/io/__init__.py
fitsnap3lib/io/error.py
fitsnap3lib/io/input.py
fitsnap3lib/io/output.py
fitsnap3lib/io/outputs/__init__.py
fitsnap3lib/io/outputs/custom.py
fitsnap3lib/io/outputs/output_factory.py
fitsnap3lib/io/outputs/outputs.py
fitsnap3lib/io/outputs/pace.py
fitsnap3lib/io/outputs/snap.py
fitsnap3lib/io/outputs/template_output.py
fitsnap3lib/io/sections/__init__.py
fitsnap3lib/io/sections/eshift.py
fitsnap3lib/io/sections/extras.py
fitsnap3lib/io/sections/groups.py
fitsnap3lib/io/sections/memory.py
fitsnap3lib/io/sections/outfile.py
fitsnap3lib/io/sections/path.py
fitsnap3lib/io/sections/reference.py
fitsnap3lib/io/sections/scraper.py
fitsnap3lib/io/sections/section_factory.py
fitsnap3lib/io/sections/sections.py
fitsnap3lib/io/sections/template.py
fitsnap3lib/io/sections/trainshift.py
fitsnap3lib/io/sections/calculator_sections/__init__.py
fitsnap3lib/io/sections/calculator_sections/ace.py
fitsnap3lib/io/sections/calculator_sections/basic_calculator.py
fitsnap3lib/io/sections/calculator_sections/bispectrum.py
fitsnap3lib/io/sections/calculator_sections/calculator.py
fitsnap3lib/io/sections/calculator_sections/custom.py
fitsnap3lib/io/sections/solver_sections/__init__.py
fitsnap3lib/io/sections/solver_sections/ard.py
fitsnap3lib/io/sections/solver_sections/jax.py
fitsnap3lib/io/sections/solver_sections/lasso.py
fitsnap3lib/io/sections/solver_sections/network.py
fitsnap3lib/io/sections/solver_sections/pytorch.py
fitsnap3lib/io/sections/solver_sections/solver.py
fitsnap3lib/lib/__init__.py
fitsnap3lib/lib/neural_networks/__init__.py
fitsnap3lib/lib/neural_networks/jax.py
fitsnap3lib/lib/neural_networks/pairwise.py
fitsnap3lib/lib/neural_networks/pas.py
fitsnap3lib/lib/neural_networks/pytorch.py
fitsnap3lib/lib/neural_networks/write.py
fitsnap3lib/lib/neural_networks/descriptors/__init__.py
fitsnap3lib/lib/neural_networks/descriptors/bessel.py
fitsnap3lib/lib/neural_networks/descriptors/g3b.py
fitsnap3lib/lib/pace/__init__.py
fitsnap3lib/lib/pace/pace.py
fitsnap3lib/lib/scalapack_solver/__init__.py
fitsnap3lib/lib/scalapack_solver/scalapack.py
fitsnap3lib/lib/scalapack_solver/setup.py
fitsnap3lib/lib/sym_ACE/__init__.py
fitsnap3lib/lib/sym_ACE/coupling_coeffs.py
fitsnap3lib/lib/sym_ACE/gen_labels.py
fitsnap3lib/lib/sym_ACE/genlib.py
fitsnap3lib/lib/sym_ACE/rpi_lib.py
fitsnap3lib/lib/sym_ACE/sym_ACE_settings.py
fitsnap3lib/lib/sym_ACE/tree_method.py
fitsnap3lib/lib/sym_ACE/wigner_couple.py
fitsnap3lib/lib/sym_ACE/young.py
fitsnap3lib/lib/sym_ACE/descriptor_calc_local/__init__.py
fitsnap3lib/lib/sym_ACE/descriptor_calc_local/convert_configs.py
fitsnap3lib/lib/sym_ACE/lib/__init__.py
fitsnap3lib/lib/sym_ACE/lib/coupling_tree.py
fitsnap3lib/lib/sym_ACE/lib/sylow_lib.py
fitsnap3lib/lib/sym_ACE/yamlpace_tools/__init__.py
fitsnap3lib/lib/sym_ACE/yamlpace_tools/acecoeff_tools.py
fitsnap3lib/lib/sym_ACE/yamlpace_tools/config_tool.py
fitsnap3lib/lib/sym_ACE/yamlpace_tools/potential.py
fitsnap3lib/lib/sym_ACE/yamlpace_tools/yace_scraper.py
fitsnap3lib/scrapers/__init__.py
fitsnap3lib/scrapers/json_scraper.py
fitsnap3lib/scrapers/scrape.py
fitsnap3lib/scrapers/scraper_factory.py
fitsnap3lib/scrapers/template_scraper.py
fitsnap3lib/scrapers/vasp_scraper.py
fitsnap3lib/scrapers/xyz_scraper.py
fitsnap3lib/solvers/__init__.py
fitsnap3lib/solvers/anl.py
fitsnap3lib/solvers/ard.py
fitsnap3lib/solvers/bcs.py
fitsnap3lib/solvers/jax.py
fitsnap3lib/solvers/lasso.py
fitsnap3lib/solvers/lreg.py
fitsnap3lib/solvers/mcmc.py
fitsnap3lib/solvers/merr.py
fitsnap3lib/solvers/network.py
fitsnap3lib/solvers/opt.py
fitsnap3lib/solvers/pytorch.py
fitsnap3lib/solvers/scalapack.py
fitsnap3lib/solvers/solver.py
fitsnap3lib/solvers/solver_factory.py
fitsnap3lib/solvers/svd.py
fitsnap3lib/solvers/template_solver.py
fitsnap3lib/solvers/tensorflowsvd.py
fitsnap3lib/tools/__init__.py
fitsnap3lib/tools/configuration.py
fitsnap3lib/tools/dataframe_tools.py
fitsnap3lib/tools/dataloaders.py
fitsnap3lib/tools/lammps_tools.py
fitsnap3lib/tools/nn_tools.py
fitsnap3lib/tools/test_tools.py
fitsnap3lib/units/__init__.py
fitsnap3lib/units/conversion_finder.py
fitsnap3lib/units/energy.py
fitsnap3lib/units/force.py
fitsnap3lib/units/length.py
fitsnap3lib/units/mass.py
fitsnap3lib/units/pressure.py
fitsnap3lib/units/temperature.py
fitsnap3lib/units/time.py
fitsnap3lib/units/units.py
tests/test_examples.py
tests/test_pytorch.py