CHANGELOG.md
CITATION
CITATION.cff
CONTRIBUTORS
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
PyFraME.egg-info/PKG-INFO
PyFraME.egg-info/SOURCES.txt
PyFraME.egg-info/dependency_links.txt
PyFraME.egg-info/requires.txt
PyFraME.egg-info/top_level.txt
pyframe/__init__.py
pyframe/py.typed
pyframe/version.py
pyframe/common/__init__.py
pyframe/common/arrays.py
pyframe/common/constants.py
pyframe/common/elements.py
pyframe/common/lennard_jones.py
pyframe/common/log.py
pyframe/common/potential_document.py
pyframe/common/simulation_box.py
pyframe/common/tensor_components.py
pyframe/common/units.py
pyframe/common/tests/constants_test.py
pyframe/common/tests/elements_test.py
pyframe/common/tests/lennard_jones_test.py
pyframe/common/tests/log_test.py
pyframe/common/tests/simulation_box_test.py
pyframe/common/tests/tensor_components_test.py
pyframe/construction/__init__.py
pyframe/construction/atoms.py
pyframe/construction/exact_coordinates.py
pyframe/construction/fragments.py
pyframe/construction/from_system.py
pyframe/construction/potential_builder.py
pyframe/construction/potentials.py
pyframe/construction/project.py
pyframe/construction/readers.py
pyframe/construction/regions.py
pyframe/construction/system.py
pyframe/construction/task_farming.py
pyframe/construction/trajectory.py
pyframe/construction/utilities.py
pyframe/construction/writers.py
pyframe/construction/data/alep.csv
pyframe/construction/data/cp3.csv
pyframe/construction/data/ff03.csv
pyframe/construction/data/ff94.csv
pyframe/construction/data/lipid14.csv
pyframe/construction/data/lipid17.csv
pyframe/construction/data/sep.csv
pyframe/construction/data/tip3p.csv
pyframe/construction/tests/atoms_test.py
pyframe/construction/tests/conftest.py
pyframe/construction/tests/exact_coordinates_test.py
pyframe/construction/tests/fragments_test.py
pyframe/construction/tests/from_system_test.py
pyframe/construction/tests/parameter_sets_test.py
pyframe/construction/tests/potential_builder_test.py
pyframe/construction/tests/potentials_test.py
pyframe/construction/tests/readers_test.py
pyframe/construction/tests/regions_test.py
pyframe/construction/tests/system_test.py
pyframe/construction/tests/task_farming_test.py
pyframe/construction/tests/trajectory_test.py
pyframe/construction/tests/utilities_test.py
pyframe/construction/tests/writers_test.py
pyframe/construction/tests/data/README.md
pyframe/construction/tests/data/precision_water.gro
pyframe/construction/tests/data/precision_water.trr
pyframe/construction/tests/data/precision_water.xtc
pyframe/construction/tests/data/precision_water_double.trr
pyframe/construction/tests/data/trajectory.gro
pyframe/construction/tests/data/trajectory.mdp
pyframe/construction/tests/data/trajectory.top
pyframe/construction/tests/data/trajectory.tpr
pyframe/construction/tests/data/trajectory.xtc
pyframe/embedding/__init__.py
pyframe/embedding/combination_rules.py
pyframe/embedding/dispersion_interactions.py
pyframe/embedding/electrostatic_interactions.py
pyframe/embedding/engine.pyi
pyframe/embedding/fragment.py
pyframe/embedding/induction_interactions.py
pyframe/embedding/integral_driver_template.py
pyframe/embedding/interaction_tensor.py
pyframe/embedding/model.py
pyframe/embedding/options.py
pyframe/embedding/particle.py
pyframe/embedding/polytensor.py
pyframe/embedding/read_input.py
pyframe/embedding/repulsion_interactions.py
pyframe/embedding/solvers.py
pyframe/embedding/subsystem.py
pyframe/embedding/tensor_tools.py
pyframe/embedding/totals.py
pyframe/embedding/engine/computation.cpp
pyframe/embedding/engine/computation.h
pyframe/embedding/engine/engine.cpp
pyframe/embedding/engine/global.cpp
pyframe/embedding/engine/global.h
pyframe/embedding/tests/conftest.py
pyframe/embedding/tests/dispersion_interactions_test.py
pyframe/embedding/tests/electrostatic_interactions_test.py
pyframe/embedding/tests/engine_arguments_test.py
pyframe/embedding/tests/engine_stub_test.py
pyframe/embedding/tests/engine_test.py
pyframe/embedding/tests/fragment_test.py
pyframe/embedding/tests/induction_interactions_test.py
pyframe/embedding/tests/induction_mpi_worker.py
pyframe/embedding/tests/induction_parallel_test.py
pyframe/embedding/tests/integral_driver_template_test.py
pyframe/embedding/tests/interaction_tensor_test.py
pyframe/embedding/tests/lj_characterization_test.py
pyframe/embedding/tests/lj_mpi_worker.py
pyframe/embedding/tests/lj_parallel_test.py
pyframe/embedding/tests/minimum_image_test.py
pyframe/embedding/tests/model_test.py
pyframe/embedding/tests/options_test.py
pyframe/embedding/tests/particle_test.py
pyframe/embedding/tests/performance.py
pyframe/embedding/tests/polytensor_test.py
pyframe/embedding/tests/read_input_test.py
pyframe/embedding/tests/repulsion_interactions_test.py
pyframe/embedding/tests/serial_test.py
pyframe/embedding/tests/solvers_test.py
pyframe/embedding/tests/subsystem_test.py
pyframe/embedding/tests/tensor_tools_test.py
pyframe/embedding/tests/totals_test.py
pyframe/embedding/tests/data/HF.json
pyframe/embedding/tests/data/Ne_test.json
pyframe/embedding/tests/data/acrolein_wat_test.json
pyframe/embedding/tests/data/act_wat_2.json
pyframe/embedding/tests/data/act_wat_big.json
pyframe/embedding/tests/data/act_wat_mid.json
pyframe/embedding/tests/data/act_wat_small.json
pyframe/embedding/tests/data/act_wat_test.json
pyframe/embedding/tests/data/butadiene_water.json
pyframe/embedding/tests/data/missing_classical_fragments_two_atoms_test.json
pyframe/embedding/tests/data/missing_nuclei_two_atoms_test.json
pyframe/embedding/tests/data/no_subsystems.json
pyframe/embedding/tests/data/two_atom_test.json
pyframe/embedding/tests/data/two_oxygen_nine_six_test.json
pyframe/embedding/tests/data/two_oxygen_split_lj_test.json
pyframe/embedding/tests/data/two_oxygen_test.json
pyframe/embedding/tests/data/two_wat_test.json
pyframe/embedding/tests/data/wat_in_wat_missing_lj_test.json
pyframe/embedding/tests/data/wat_in_wat_split_lj_test.json
pyframe/embedding/tests/data/wat_in_wat_test.json
pyframe/embedding/tests/data/wat_in_wat_zero_lj_test.json
pyframe/tests/api_test.py
pyframe/tests/layering_test.py