CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
./gnrs/cgenarris/src/algebra.c
./gnrs/cgenarris/src/check_structure.c
./gnrs/cgenarris/src/combinatorics.c
./gnrs/cgenarris/src/crystal_utils.c
./gnrs/cgenarris/src/lattice_generator.c
./gnrs/cgenarris/src/molecule_placement.c
./gnrs/cgenarris/src/molecule_utils.c
./gnrs/cgenarris/src/pygenarris_mpi.c
./gnrs/cgenarris/src/pygenarris_mpi.i
./gnrs/cgenarris/src/pygenarris_mpi_utils.c
./gnrs/cgenarris/src/randomgen.c
./gnrs/cgenarris/src/read_input.c
./gnrs/cgenarris/src/spg_generation.c
./gnrs/cgenarris/src/rpack/rigid_press/d_algebra.c
./gnrs/cgenarris/src/rpack/rigid_press/rigid_press.c
./gnrs/cgenarris/src/rpack/rigid_press/rigid_press.i
./gnrs/cgenarris/src/rpack/rigid_press/symmetrization.c
./gnrs/cgenarris/src/spglib_src/arithmetic.c
./gnrs/cgenarris/src/spglib_src/cell.c
./gnrs/cgenarris/src/spglib_src/delaunay.c
./gnrs/cgenarris/src/spglib_src/determination.c
./gnrs/cgenarris/src/spglib_src/hall_symbol.c
./gnrs/cgenarris/src/spglib_src/kgrid.c
./gnrs/cgenarris/src/spglib_src/kpoint.c
./gnrs/cgenarris/src/spglib_src/mathfunc.c
./gnrs/cgenarris/src/spglib_src/niggli.c
./gnrs/cgenarris/src/spglib_src/overlap.c
./gnrs/cgenarris/src/spglib_src/pointgroup.c
./gnrs/cgenarris/src/spglib_src/primitive.c
./gnrs/cgenarris/src/spglib_src/refinement.c
./gnrs/cgenarris/src/spglib_src/site_symmetry.c
./gnrs/cgenarris/src/spglib_src/sitesym_database.c
./gnrs/cgenarris/src/spglib_src/spacegroup.c
./gnrs/cgenarris/src/spglib_src/spg_database.c
./gnrs/cgenarris/src/spglib_src/spglib.c
./gnrs/cgenarris/src/spglib_src/spin.c
./gnrs/cgenarris/src/spglib_src/symmetry.c
.github/release-drafter.yml
.github/workflows/docs.yml
.github/workflows/lint.yml
.github/workflows/release-drafter.yml
.github/workflows/release.yml
assets/Genarris_logo.png
docs/Makefile
docs/conf.py
docs/index.md
docs/requirements.txt
docs/_static/css/custom.css
docs/about/case_studies.md
docs/about/changelog.md
docs/about/citation.md
docs/about/license.md
docs/api/gnrs.cluster.rst
docs/api/gnrs.core.rst
docs/api/gnrs.deduplication.rst
docs/api/gnrs.descriptor.rst
docs/api/gnrs.energy.rst
docs/api/gnrs.generation.rst
docs/api/gnrs.gnrsutil.rst
docs/api/gnrs.optimize.rst
docs/api/gnrs.parallel.rst
docs/api/gnrs.workflow.rst
docs/api/index.rst
docs/assets/images/Genarris_logo.png
docs/config/clustering.md
docs/config/dedup.md
docs/config/descriptor.md
docs/config/energy.md
docs/config/experimental.md
docs/config/generation.md
docs/config/index.md
docs/config/master.md
docs/config/optimizers.md
docs/config/rigidpress.md
docs/config/selection.md
docs/config/workflow.md
docs/dev/dev.md
docs/user/install.md
docs/user/quickstart.md
gnrs/__init__.py
gnrs/cli.py
gnrs/workflow.py
gnrs/cgenarris/CMakeLists.txt
gnrs/cgenarris/README.md
gnrs/cgenarris/__init__.py
gnrs/cgenarris/src/__init__.py
gnrs/cgenarris/src/algebra.c
gnrs/cgenarris/src/algebra.h
gnrs/cgenarris/src/cgenarris_mpi.c
gnrs/cgenarris/src/cgenarris_mpi.h
gnrs/cgenarris/src/check_structure.c
gnrs/cgenarris/src/check_structure.h
gnrs/cgenarris/src/combinatorics.c
gnrs/cgenarris/src/combinatorics.h
gnrs/cgenarris/src/crystal.h
gnrs/cgenarris/src/crystal_utils.c
gnrs/cgenarris/src/crystal_utils.h
gnrs/cgenarris/src/input_settings.h
gnrs/cgenarris/src/lattice_generator.c
gnrs/cgenarris/src/lattice_generator.h
gnrs/cgenarris/src/molecule.h
gnrs/cgenarris/src/molecule_placement.c
gnrs/cgenarris/src/molecule_placement.h
gnrs/cgenarris/src/molecule_utils.c
gnrs/cgenarris/src/molecule_utils.h
gnrs/cgenarris/src/numpy.i
gnrs/cgenarris/src/point_group.h
gnrs/cgenarris/src/pygenarris.c
gnrs/cgenarris/src/pygenarris.h
gnrs/cgenarris/src/pygenarris.i
gnrs/cgenarris/src/pygenarris_mpi.c
gnrs/cgenarris/src/pygenarris_mpi.h
gnrs/cgenarris/src/pygenarris_mpi.i
gnrs/cgenarris/src/pygenarris_mpi_utils.c
gnrs/cgenarris/src/pygenarris_mpi_utils.h
gnrs/cgenarris/src/randomgen.c
gnrs/cgenarris/src/randomgen.h
gnrs/cgenarris/src/read_input.c
gnrs/cgenarris/src/read_input.h
gnrs/cgenarris/src/setup_mpi.py
gnrs/cgenarris/src/spg_generation.c
gnrs/cgenarris/src/spg_generation.h
gnrs/cgenarris/src/spglib.h
gnrs/cgenarris/src/test_check_structure.c
gnrs/cgenarris/src/test_main.c
gnrs/cgenarris/src/rpack/README.md
gnrs/cgenarris/src/rpack/setup.py
gnrs/cgenarris/src/rpack/rigid_press/__init__.py
gnrs/cgenarris/src/rpack/rigid_press/ase_interface.py
gnrs/cgenarris/src/rpack/rigid_press/d_algebra.c
gnrs/cgenarris/src/rpack/rigid_press/d_algebra.h
gnrs/cgenarris/src/rpack/rigid_press/rigid_press.c
gnrs/cgenarris/src/rpack/rigid_press/rigid_press.h
gnrs/cgenarris/src/rpack/rigid_press/rigid_press.i
gnrs/cgenarris/src/rpack/rigid_press/symmetrization.c
gnrs/cgenarris/src/rpack/rigid_press/symmetrization.h
gnrs/cgenarris/src/spglib_src/arithmetic.c
gnrs/cgenarris/src/spglib_src/arithmetic.h
gnrs/cgenarris/src/spglib_src/cell.c
gnrs/cgenarris/src/spglib_src/cell.h
gnrs/cgenarris/src/spglib_src/debug.c
gnrs/cgenarris/src/spglib_src/debug.h
gnrs/cgenarris/src/spglib_src/delaunay.c
gnrs/cgenarris/src/spglib_src/delaunay.h
gnrs/cgenarris/src/spglib_src/determination.c
gnrs/cgenarris/src/spglib_src/determination.h
gnrs/cgenarris/src/spglib_src/hall_symbol.c
gnrs/cgenarris/src/spglib_src/hall_symbol.h
gnrs/cgenarris/src/spglib_src/kgrid.c
gnrs/cgenarris/src/spglib_src/kgrid.h
gnrs/cgenarris/src/spglib_src/kpoint.c
gnrs/cgenarris/src/spglib_src/kpoint.h
gnrs/cgenarris/src/spglib_src/mathfunc.c
gnrs/cgenarris/src/spglib_src/mathfunc.h
gnrs/cgenarris/src/spglib_src/niggli.c
gnrs/cgenarris/src/spglib_src/niggli.h
gnrs/cgenarris/src/spglib_src/overlap.c
gnrs/cgenarris/src/spglib_src/overlap.h
gnrs/cgenarris/src/spglib_src/pointgroup.c
gnrs/cgenarris/src/spglib_src/pointgroup.h
gnrs/cgenarris/src/spglib_src/primitive.c
gnrs/cgenarris/src/spglib_src/primitive.h
gnrs/cgenarris/src/spglib_src/refinement.c
gnrs/cgenarris/src/spglib_src/refinement.h
gnrs/cgenarris/src/spglib_src/site_symmetry.c
gnrs/cgenarris/src/spglib_src/site_symmetry.h
gnrs/cgenarris/src/spglib_src/sitesym_database.c
gnrs/cgenarris/src/spglib_src/sitesym_database.h
gnrs/cgenarris/src/spglib_src/spacegroup.c
gnrs/cgenarris/src/spglib_src/spacegroup.h
gnrs/cgenarris/src/spglib_src/spg_database.c
gnrs/cgenarris/src/spglib_src/spg_database.h
gnrs/cgenarris/src/spglib_src/spglib.c
gnrs/cgenarris/src/spglib_src/spglib.h
gnrs/cgenarris/src/spglib_src/spglib_f.c
gnrs/cgenarris/src/spglib_src/spin.c
gnrs/cgenarris/src/spglib_src/spin.h
gnrs/cgenarris/src/spglib_src/symmetry.c
gnrs/cgenarris/src/spglib_src/symmetry.h
gnrs/cgenarris/src/spglib_src/tetrahedron_method.c
gnrs/cgenarris/src/spglib_src/tetrahedron_method.h
gnrs/cgenarris/src/spglib_src/version.h
gnrs/cgenarris/test/check_structure_test/cutoff_matrix.txt
gnrs/cluster/__init__.py
gnrs/cluster/ap.py
gnrs/cluster/cluster_task.py
gnrs/cluster/kmeans.py
gnrs/cluster/selection/__init__.py
gnrs/cluster/selection/center.py
gnrs/cluster/selection/window.py
gnrs/core/__init__.py
gnrs/core/cluster.py
gnrs/core/descriptor.py
gnrs/core/energy.py
gnrs/core/folders.py
gnrs/core/gpu.py
gnrs/core/logging.py
gnrs/core/molecule.py
gnrs/core/optimizer.py
gnrs/core/registry.py
gnrs/core/selection.py
gnrs/core/structure.py
gnrs/core/task.py
gnrs/deduplication/__init__.py
gnrs/deduplication/dedup.py
gnrs/deduplication/deduplication_task.py
gnrs/descriptor/__init__.py
gnrs/descriptor/acsf.py
gnrs/descriptor/descriptor_task.py
gnrs/energy/__init__.py
gnrs/energy/aimnet.py
gnrs/energy/aims.py
gnrs/energy/dftbp.py
gnrs/energy/energy_task.py
gnrs/energy/maceoff.py
gnrs/energy/uma.py
gnrs/energy/vasp.py
gnrs/generation/__init__.py
gnrs/generation/generation_task.py
gnrs/gnrsutil/__init__.py
gnrs/gnrsutil/core.py
gnrs/gnrsutil/h_bond.yaml
gnrs/gnrsutil/molecule_bonding.py
gnrs/gnrsutil/mpi_cmd.py
gnrs/gnrsutil/pymove_model.yaml
gnrs/gnrsutil/volume_estimation.py
gnrs/optimize/__init__.py
gnrs/optimize/bfgs.py
gnrs/optimize/lbfgs.py
gnrs/optimize/optimization_task.py
gnrs/optimize/rigid_press.py
gnrs/optimize/rpress_symm_impl.py
gnrs/optimize/symm_rigid_press.py
gnrs/output/__init__.py
gnrs/output/messages.py
gnrs/output/templates.py
gnrs/parallel/__init__.py
gnrs/parallel/io.py
gnrs/parallel/structs.py
gnrs/parallel/test.py
gnrs/parser/__init__.py
gnrs/parser/defaults.yaml
gnrs/parser/parser.py
gnrs/parser/sanity_check.py
gnrs/restart/__init__.py