LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
pyxtal/XRD.py
pyxtal/__init__.py
pyxtal/block_crystal.py
pyxtal/constants.py
pyxtal/crystal.py
pyxtal/db.py
pyxtal/descriptor.py
pyxtal/elasticity.py
pyxtal/io.py
pyxtal/lattice.py
pyxtal/molecular_crystal.py
pyxtal/molecule.py
pyxtal/msg.py
pyxtal/operations.py
pyxtal/plane.py
pyxtal/representation.py
pyxtal/supergroup.py
pyxtal/symmetry.py
pyxtal/tolerance.py
pyxtal/util.py
pyxtal/version.py
pyxtal/viz.py
pyxtal/wyckoff_site.py
pyxtal/wyckoff_split.py
pyxtal.egg-info/PKG-INFO
pyxtal.egg-info/SOURCES.txt
pyxtal.egg-info/dependency_links.txt
pyxtal.egg-info/requires.txt
pyxtal.egg-info/top_level.txt
pyxtal/database/HM_Full.csv
pyxtal/database/__init__.py
pyxtal/database/atomic_scattering_params.json
pyxtal/database/bonds.json
pyxtal/database/bug.json
pyxtal/database/clusters.json
pyxtal/database/collection.py
pyxtal/database/element.py
pyxtal/database/k_subgroup.json
pyxtal/database/layer.csv
pyxtal/database/layer_generators.csv
pyxtal/database/layer_symmetry.csv
pyxtal/database/mech.db
pyxtal/database/molecules.json
pyxtal/database/point.csv
pyxtal/database/point_generators.csv
pyxtal/database/point_symmetry.csv
pyxtal/database/rod.csv
pyxtal/database/rod_generators.csv
pyxtal/database/rod_symmetry.csv
pyxtal/database/symbols.json
pyxtal/database/t_subgroup.json
pyxtal/database/test.db
pyxtal/database/wyckoff_generators.csv
pyxtal/database/wyckoff_list.csv
pyxtal/database/wyckoff_sets.json
pyxtal/database/wyckoff_symmetry.csv
pyxtal/database/cifs/0-G62.cif
pyxtal/database/cifs/1-G59.cif
pyxtal/database/cifs/191.vasp
pyxtal/database/cifs/2-G71.cif
pyxtal/database/cifs/3-G139.cif
pyxtal/database/cifs/4-G225.cif
pyxtal/database/cifs/ACBNZA01.cif
pyxtal/database/cifs/AXOSOW01.cif
pyxtal/database/cifs/Al2SiO5_mp-4753_symmetrized.cif
pyxtal/database/cifs/BTO-Amm2.cif
pyxtal/database/cifs/BTO.cif
pyxtal/database/cifs/FAU.cif
pyxtal/database/cifs/Fd3.cif
pyxtal/database/cifs/Fd3.vasp
pyxtal/database/cifs/Fd3m.cif
pyxtal/database/cifs/GUMMUW.cif
pyxtal/database/cifs/GeF2.cif
pyxtal/database/cifs/HAHCOI.cif
pyxtal/database/cifs/I41amd.vasp
pyxtal/database/cifs/I4_132.cif
pyxtal/database/cifs/JAPWIH.cif
pyxtal/database/cifs/LAGNAL.cif
pyxtal/database/cifs/LUFHAW.cif
pyxtal/database/cifs/LiCs.cif
pyxtal/database/cifs/MERQIM.cif
pyxtal/database/cifs/MPWO.cif
pyxtal/database/cifs/NaCl.cif
pyxtal/database/cifs/NaSb3F10.cif
pyxtal/database/cifs/NbO2.cif
pyxtal/database/cifs/NiS-Cm.cif
pyxtal/database/cifs/P3_112.cif
pyxtal/database/cifs/P4_332.cif
pyxtal/database/cifs/P4nmm.vasp
pyxtal/database/cifs/P6_422.cif
pyxtal/database/cifs/PAHYON01.cif
pyxtal/database/cifs/PPO.cif
pyxtal/database/cifs/PVO.cif
pyxtal/database/cifs/Pm3.cif
pyxtal/database/cifs/Pmmn.vasp
pyxtal/database/cifs/Pn3.vasp
pyxtal/database/cifs/Pn3m.vasp
pyxtal/database/cifs/R-3.cif
pyxtal/database/cifs/R-3c.cif
pyxtal/database/cifs/R32.cif
pyxtal/database/cifs/TMPPIO03.cif
pyxtal/database/cifs/WEXBOS.cif
pyxtal/database/cifs/YICMOP.cif
pyxtal/database/cifs/__init__.py
pyxtal/database/cifs/anthracene.cif
pyxtal/database/cifs/aspirin-c.cif
pyxtal/database/cifs/aspirin.cif
pyxtal/database/cifs/benzene.cif
pyxtal/database/cifs/bug.vasp
pyxtal/database/cifs/c_bug.vasp
pyxtal/database/cifs/c_bug2.vasp
pyxtal/database/cifs/coumarin.cif
pyxtal/database/cifs/dist_6_0.cif
pyxtal/database/cifs/dist_6_1.cif
pyxtal/database/cifs/gdh.cif
pyxtal/database/cifs/ht_KNbBO.cif
pyxtal/database/cifs/ht_cristobalite.cif
pyxtal/database/cifs/ht_quartz.cif
pyxtal/database/cifs/ice.cif
pyxtal/database/cifs/lt_KNbBO.cif
pyxtal/database/cifs/lt_cristobalite.cif
pyxtal/database/cifs/lt_quartz.cif
pyxtal/database/cifs/naphthalene.cif
pyxtal/database/cifs/resorcinol.cif
pyxtal/database/cifs/sim-0.vasp
pyxtal/database/cifs/sim-1.vasp
pyxtal/database/cifs/xxvi.cif
pyxtal/interface/LJ.py
pyxtal/interface/__init__.py
pyxtal/interface/ase_opt.py
pyxtal/interface/charmm.py
pyxtal/interface/dftb.py
pyxtal/interface/gulp.py
pyxtal/interface/lammpslib.py
pyxtal/interface/vasp.py
pyxtal/lego/SO3.py
pyxtal/lego/__init__.py
pyxtal/lego/basinhopping.py
pyxtal/lego/builder.py
pyxtal/optimize/BHS.py
pyxtal/optimize/DFS.py
pyxtal/optimize/QRS.py
pyxtal/optimize/WFS.py
pyxtal/optimize/__init__.py
pyxtal/optimize/base.py
pyxtal/optimize/benchmark.py
pyxtal/optimize/common.py
pyxtal/potentials/CuAg.eam.alloy
pyxtal/potentials/LJ_cluster.py
pyxtal/potentials/Si.tersoff
pyxtal/potentials/SiCGe.tersoff
pyxtal/potentials/__init__.py
scripts/pyxtal_main.py
scripts/pyxtal_symmetry.py
tests/test_SO3.py
tests/test_all.py
tests/test_crystal.py
tests/test_ff.py
tests/test_group.py
tests/test_jl.py
tests/test_lattice.py
tests/test_lego.py
tests/test_mem.py
tests/test_molecule.py
tests/test_oc_relax.py
tests/test_supergroup.py
tests/test_symmetry.py
tests/test_wyckoff.py
tests/test_xrd.py