CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
examples/fdmnes_input.py
examples/vasp_conversion.py
examples/legacy/README.md
examples/legacy/adsorption_energy.py
examples/legacy/adsorption_energy_02.py
examples/legacy/change_Rmt_FDM.py
examples/legacy/run_FDMNES.py
examples/legacy/z.py
examples/legacy/io/bader/sample_volume/check_Li_CHGCAR.py
examples/legacy/io/bader/sample_volume/copy_Li_CHGCAR.py
examples/legacy/io/bader/sample_volume/move_Li_CHGCAR.py
examples/legacy/io/bader/sample_volume/move_bader_chgcar_file.py
examples/legacy/io/bader/sample_volume/sum_Li_CHGCAR.py
examples/legacy/io/vasp/read_split_chgcar.py
examples/legacy/io/vasp/sample/sumCHGCAR.py
src/sae/__init__.py
src/sae/_binding.py
src/sae/_class_registry.py
src/sae/atomic_color.list
src/sae/atomic_radius.list
src/sae/atomic_weight.list
src/sae/openmx_defaults_vpsdata.list
src/sae/athena/__init__.py
src/sae/athena/athena.py
src/sae/athena/nor.py
src/sae/bader/__init__.py
src/sae/bader/avf.py
src/sae/bader/bader.py
src/sae/bader/bcf.py
src/sae/bader/bvat.py
src/sae/bader/volume_operations.py
src/sae/bader/volume_writer.py
src/sae/commands/ASchangeVacuum_ALL.py
src/sae/commands/AScif2surface111.py
src/sae/commands/AScif2vasp.py
src/sae/commands/ASpdb2vasp.py
src/sae/commands/ASstruct2vasp.py
src/sae/commands/ASvasp2cif.py
src/sae/commands/ASvasp2fdm.py
src/sae/commands/ASvasp2pdb.py
src/sae/commands/ASvasp2struct.py
src/sae/commands/ASvasp2supercell.py
src/sae/commands/ASvasp2surface111.py
src/sae/commands/ASvasp2vasp.py
src/sae/commands/ASvasp2xyz.py
src/sae/commands/CPfindINP.py
src/sae/commands/CPvasp2inp.py
src/sae/commands/FDbav2xyz.py
src/sae/commands/FDcif2fdm.py
src/sae/commands/FDclean.py
src/sae/commands/FDconv_e2photoe.py
src/sae/commands/FDfdm2vasp.py
src/sae/commands/FDgetfermi.py
src/sae/commands/FDmakeCconvAllsite.py
src/sae/commands/FDmove.py
src/sae/commands/FDpbd2fdm.py
src/sae/commands/FDplot_LDOS.py
src/sae/commands/FDplot_PDOS.py
src/sae/commands/FDplot_XAS.py
src/sae/commands/FDplot_XAS_LDOS.py
src/sae/commands/FDplot_XASs.py
src/sae/commands/FDvasp2fdm.py
src/sae/commands/FDvasp2fdm_BUG.py
src/sae/commands/FDvasp2fdm_NEW_20151125_BUGversion.py
src/sae/commands/FDxyz2fdm.py
src/sae/commands/LAread.py
src/sae/commands/LAread0.py
src/sae/commands/LAspg.py
src/sae/commands/MXEE.py
src/sae/commands/MXEI.py
src/sae/commands/MXdat2vasp.py
src/sae/commands/MXdat2xyz.py
src/sae/commands/MXdosall.py
src/sae/commands/MXfindDAT.py
src/sae/commands/MXfindPAO.py
src/sae/commands/MXgetvalence.py
src/sae/commands/MXjoinxyz.py
src/sae/commands/MXmd2vasprun.py
src/sae/commands/MXplot_ADOS.py
src/sae/commands/MXplot_ADOS_portrait.py
src/sae/commands/MXplot_LDOS.py
src/sae/commands/MXplot_MXEI.py
src/sae/commands/MXplot_PDOS.py
src/sae/commands/MXplot_TDOS+.py
src/sae/commands/MXplot_TDOS.py
src/sae/commands/MXplot_temperature.py
src/sae/commands/MXreadMD.py
src/sae/commands/MXtemp.py
src/sae/commands/MXvasp2mx.py
src/sae/commands/PFformat.py
src/sae/commands/PWgetfermi.py
src/sae/commands/PWin2vasp.py
src/sae/commands/PWmakePPinp.py
src/sae/commands/PWout2vasp.py
src/sae/commands/PWout2vasprun.py
src/sae/commands/PWplot_TDOS.py
src/sae/commands/PWplot_XAS.py
src/sae/commands/PWvasp2in.py
src/sae/commands/Rcfg2vasp.py
src/sae/commands/Rcfg2vasp_nonLIB.py
src/sae/commands/RchangeDensity.py
src/sae/commands/RcollSplit.py
src/sae/commands/RcollSplit_nonSplit.py
src/sae/commands/RgetDensity.py
src/sae/commands/Rmove.py
src/sae/commands/Rmove1.py
src/sae/commands/Rplot_Crystal.py
src/sae/commands/Rplot_Crystal0.py
src/sae/commands/Rplot_CrystalAnimeCFG.py
src/sae/commands/Rplot_fit.py
src/sae/commands/Rplot_ppcf.py
src/sae/commands/Rplot_ppcf2.py
src/sae/commands/Rplot_ppcf3.py
src/sae/commands/Rplot_ppcf_IGZO.py
src/sae/commands/Rplot_psq.py
src/sae/commands/Rplot_psq_IGZO_Ga.py
src/sae/commands/Rplot_psq_IGZO_In.py
src/sae/commands/Rplot_psq_IGZO_Zn.py
src/sae/commands/Rvasp2cfg.py
src/sae/commands/Rvasp2cfg_nonLIB.py
src/sae/commands/Vacf.py
src/sae/commands/Vados.py
src/sae/commands/Vbader.py
src/sae/commands/VbaderVolumeNum.py
src/sae/commands/VbaderVolumeSum.py
src/sae/commands/Vband.py
src/sae/commands/Vcar2direct.py
src/sae/commands/Vch.py
src/sae/commands/VchangeLattice.py
src/sae/commands/VchangeVacumm.py
src/sae/commands/VchgInverse.py
src/sae/commands/Vdirect2car.py
src/sae/commands/Vextract0.py
src/sae/commands/VfindBond.py
src/sae/commands/VfindNN0.py
src/sae/commands/VfindNN1_library0.py
src/sae/commands/VfindNN1_library1.py
src/sae/commands/VfindNN1_nonLIB.py
src/sae/commands/VfindNN2FNC.py
src/sae/commands/Vforce.py
src/sae/commands/Vforce2md.py
src/sae/commands/VgetCOHPinfo.py
src/sae/commands/Vldos.py
src/sae/commands/Vldos_COHP.py
src/sae/commands/VmakeSuperCell2.py
src/sae/commands/VmodifyAtomPosition.py
src/sae/commands/Vpdos.py
src/sae/commands/Vplot_ADOS.py
src/sae/commands/Vplot_ADOS_portrait.py
src/sae/commands/Vplot_Bader.py
src/sae/commands/Vplot_COHP.py
src/sae/commands/Vplot_COHP_LDOSm.py
src/sae/commands/Vplot_COHP_PDOS.py
src/sae/commands/Vplot_COHP_tate.py
src/sae/commands/Vplot_COHP_yoko.py
src/sae/commands/Vplot_Crystal.py
src/sae/commands/Vplot_CrystalAnimeMD.py
src/sae/commands/Vplot_CrystalAnimePOSCAR.py
src/sae/commands/Vplot_LDOS.py
src/sae/commands/Vplot_LDOSm.py
src/sae/commands/Vplot_PDOS.py
src/sae/commands/Vplot_TDOS.py
src/sae/commands/Vplot_VDEI.py
src/sae/commands/Vplot_VEE.py
src/sae/commands/Vplot_VEI.py
src/sae/commands/Vplot_band.py
src/sae/commands/Vplot_com.py
src/sae/commands/Vplot_temperature.py
src/sae/commands/Vread.py
src/sae/commands/VrotPOSCAR.py
src/sae/commands/Vtdos.py
src/sae/commands/Vtemp.py
src/sae/commands/Vvasp2sets.py
src/sae/commands/Vvasp2sets_nonLIB.py
src/sae/commands/Vvasp2xyz.py
src/sae/commands/Vxdat2MD.py
src/sae/commands/Vxml2CONTCAR_ALL.py
src/sae/commands/Vxml2MD.py
src/sae/commands/Vxml2POSCAR.py
src/sae/commands/Vxmlread.py
src/sae/commands/WchkEparm.py
src/sae/commands/Wgeteparm.py
src/sae/commands/Wgeteph.py
src/sae/commands/Wgetepl.py
src/sae/commands/Wldos.py
src/sae/commands/Wplot_ADOS.py
src/sae/commands/Wplot_ADOS_portrait.py
src/sae/commands/Wplot_LDOS.py
src/sae/commands/Wplot_LDOS_portrait.py
src/sae/commands/Wplot_LDOSm.py
src/sae/commands/Wplot_TDOS.py
src/sae/commands/Wplot_XAS.py
src/sae/commands/Wstruct2vasp.py
src/sae/commands/Wvasp2struct.py
src/sae/commands/_RcollSplit_nonLIB.py
src/sae/commands/__init__.py
src/sae/commands/dd.py
src/sae/commands/dd_simple.py
src/sae/commands/fdExp_comp_XAS.py
src/sae/commands/fdLDOS.py
src/sae/commands/fdLDOS0_specified.py
src/sae/commands/fdLDOS_color.py
src/sae/commands/fdLDOSmulti.py
src/sae/commands/fdMulti_2_XAS+LDOS+EXP.py
src/sae/commands/fdMulti_3.py
src/sae/commands/fdPDOS_XAS_av.py
src/sae/commands/fdXAS.py
src/sae/commands/fdXAS_specified.py
src/sae/commands/makepfheader.py
src/sae/commands/makexml.py
src/sae/commands/makexml_GUI.py
src/sae/commands/makexml_GUI_simple.py
src/sae/commands/md2vasprun.py
src/sae/commands/mxDOS1.py
src/sae/commands/pwPDOS.py
src/sae/commands/pwTDOS.py
src/sae/commands/readMD.py
src/sae/commands/vLDOSm_3d.py
src/sae/commands/vLDOSm_4d.py
src/sae/commands/vLDOSmulti.py
src/sae/commands/vLDOSs.py
src/sae/commands/wLCOS_core.py
src/sae/commands/wLDOS_core.py
src/sae/commands/wLDOSm_3d.py
src/sae/commands/wLDOSm_4d.py
src/sae/commands/wXAS.py
src/sae/commands/wconv_dos2gnuplotdata.py
src/sae/commands/wconv_gnuplot_number.py
src/sae/commands/wconv_intdos2gnuplotdata.py
src/sae/commands/wfch_XAS.py
src/sae/common/__init__.py
src/sae/common/logger.py
src/sae/common/logging_setup.py
src/sae/common/paths.py
src/sae/common/text.py
src/sae/fdmnes/__init__.py
src/sae/fdmnes/ase_input.py
src/sae/fdmnes/bav.py
src/sae/fdmnes/bav_2016.py
src/sae/fdmnes/bav_2020.py
src/sae/fdmnes/conv.py
src/sae/fdmnes/fdmfile.py
src/sae/fdmnes/fdmfile_writer.py
src/sae/fdmnes/fdmnes.py
src/sae/fdmnes/inp.py
src/sae/fdmnes/inp_writer.py
src/sae/fdmnes/sd.py
src/sae/fdmnes/sd_2016.py
src/sae/fdmnes/sd_2020.py
src/sae/fdmnes/structure_writer.py
src/sae/fdmnes/txt.py
src/sae/geometry/__init__.py
src/sae/geometry/bonds.py
src/sae/geometry/coordinates.py
src/sae/geometry/positions.py
src/sae/geometry/rotation.py
src/sae/geometry/supercell.py
src/sae/gui/__init__.py
src/sae/gui/crystal.py
src/sae/gui/unit_cell.py
src/sae/hilapw/__init__.py
src/sae/hilapw/hilapw.py
src/sae/hilapw/sets.py
src/sae/hilapw/sets_fields.py
src/sae/hilapw/sets_writer.py
src/sae/lobster/__init__.py
src/sae/lobster/cohpcar.py
src/sae/lobster/doscar.py
src/sae/lobster/lobster.py
src/sae/lobster/out.py
src/sae/openmx/__init__.py
src/sae/openmx/dat.py
src/sae/openmx/dat_methods.py
src/sae/openmx/dat_writer.py
src/sae/openmx/dftscf.py
src/sae/openmx/dos_methods.py
src/sae/openmx/md.py
src/sae/openmx/md_fields.py
src/sae/openmx/openmx.py
src/sae/openmx/out.py
src/sae/openmx/pdos.py
src/sae/openmx/tdos.py
src/sae/openmx/vps.py
src/sae/openmx/vps_list.py
src/sae/pf/__init__.py
src/sae/pf/pf.py
src/sae/pf/pf_format.py
src/sae/pwscf/__init__.py
src/sae/pwscf/inp.py
src/sae/pwscf/inp_writer.py
src/sae/pwscf/out.py
src/sae/pwscf/pdos.py
src/sae/pwscf/pwscf.py
src/sae/pwscf/tdos.py
src/sae/pwscf/xanes.py
src/sae/rmcpot/__init__.py
src/sae/rmcpot/cfg.py
src/sae/rmcpot/cfg_fields.py
src/sae/rmcpot/cfg_writer.py
src/sae/rmcpot/conversion.py
src/sae/rmcpot/rmc_pot.py
src/sae/sample_input/Fe.txt
src/sae/sample_input/Fe_bav.txt
src/sae/sample_input/Fe_conv.txt
src/sae/sample_input/Fe_sd0.txt
src/sae/sample_input/Fe_sd10.txt
src/sae/sample_input/Fe_sd11.txt
src/sae/sample_input/Fe_sd12.txt
src/sae/sample_input/Fe_sd13.txt
src/sae/sample_input/Fe_sd14.txt
src/sae/sample_input/Fe_sd15.txt
src/sae/sample_input/Fe_sd16.txt
src/sae/sample_input/Fe_sd2.txt
src/sae/sample_input/Fe_sd3.txt
src/sae/sample_input/Fe_sd4.txt
src/sae/sample_input/Fe_sd5.txt
src/sae/sample_input/Fe_sd6.txt
src/sae/sample_input/Fe_sd7.txt
src/sae/sample_input/Fe_sd8.txt
src/sae/sample_input/Fe_sd9.txt
src/sae/sample_input/fdmfile.txt
src/sae/sample_input/fdmnes_error.txt
src/sae/sample_input/spacegroup.txt
src/sae/structure/__init__.py
src/sae/structure/base.py
src/sae/structure/calculation_settings.py
src/sae/structure/document.py
src/sae/structure/elements.py
src/sae/structure/extract.py
src/sae/structure/ordering.py
src/sae/structure/writer.py
src/sae/vasp/__init__.py
src/sae/vasp/acf.py
src/sae/vasp/chgcar.py
src/sae/vasp/chgcar_footer.py
src/sae/vasp/chgcar_header.py
src/sae/vasp/chgcar_sum.py
src/sae/vasp/chgcar_writer.py
src/sae/vasp/doscar.py
src/sae/vasp/eigenval.py
src/sae/vasp/elf.py
src/sae/vasp/orbitals.py
src/sae/vasp/oszicar.py
src/sae/vasp/outcar.py
src/sae/vasp/outcar_fields.py
src/sae/vasp/procar.py
src/sae/vasp/symdat.py
src/sae/vasp/vasp.py
src/sae/vasp/vasprun.py
src/sae/vasp/vasprun_fields.py
src/sae/vasp/vasprun_writer.py
src/sae/vasp/xdatcar.py
src/sae/vasp/sample_input/_POSCAR
src/sae/wien2k/__init__.py
src/sae/wien2k/dos.py
src/sae/wien2k/output0.py
src/sae/wien2k/outputt.py
src/sae/wien2k/scf.py
src/sae/wien2k/spectra_plot.py
src/sae/wien2k/txspec.py
src/sae/wien2k/wien2k.py
src/sae/wien2k/xspec.py
src/structure_analysis_environment.egg-info/PKG-INFO
src/structure_analysis_environment.egg-info/SOURCES.txt
src/structure_analysis_environment.egg-info/dependency_links.txt
src/structure_analysis_environment.egg-info/requires.txt
src/structure_analysis_environment.egg-info/top_level.txt
tests/regression_driver.py
tests/test_arithmetic.py
tests/test_bindings.py
tests/test_migration_preservation.py
tests/test_minimal_fixes.py
tests/test_regression.py
tests/test_standalone.py
tests/golden/arithmetic.json
tests/golden/athena.json
tests/golden/fdmnes-conv.json
tests/golden/fdmnes-output.json
tests/golden/fdmnes-xas.json
tests/golden/fdmnes.json
tests/golden/gui-unit-cell.json
tests/golden/hilapw.json
tests/golden/openmx-ang.json
tests/golden/openmx-au.json
tests/golden/openmx-frac.json
tests/golden/pwscf-dos.json
tests/golden/vasp-cartesian.json
tests/golden/vasp-convert.json
tests/golden/vasp-direct.json