├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ ├── feature_request.md │ └── help-request.md └── workflows │ ├── build-CI.yml │ ├── build-upload.yml │ └── stale.yml ├── .gitignore ├── .gitmodules ├── CITATION.cff ├── CMakeLists.txt ├── COPYING ├── COPYING.LESSER ├── README.md ├── assets ├── crest.png ├── newtoc.png ├── tblite │ ├── gfn1-si.toml │ ├── gfn1.toml │ ├── gfn2.toml │ └── ipea1.toml └── template │ └── metadata.f90 ├── config ├── CMakeLists.txt ├── config.cmake.in ├── meson.build └── modules │ ├── Findgfn0.cmake │ ├── Findgfnff.cmake │ ├── Findlibpvol.cmake │ ├── Findlwoniom.cmake │ ├── Findmctc-lib.cmake │ ├── Findtblite.cmake │ ├── Findtest-drive.cmake │ ├── Findtoml-f.cmake │ └── crest-utils.cmake ├── docs ├── man │ ├── crest.adoc │ └── meson.build └── meson.build ├── examples ├── README.md ├── expl-0 │ ├── run.sh │ └── struc.xyz ├── expl-1 │ ├── run.sh │ └── struc.xyz ├── expl-2.5 │ ├── run.sh │ └── struc.xyz ├── expl-2 │ ├── run.sh │ └── struc.xyz ├── expl-3 │ ├── run.sh │ ├── struc.xyz │ └── xtb.trj ├── expl-4 │ ├── run.sh │ └── struc.xyz ├── expl-5 │ ├── run.sh │ └── xtb.trj ├── expl-6 │ ├── run.sh │ └── struc.xyz ├── expl-7 │ ├── run.sh │ └── struc.xyz ├── expl-8 │ ├── run.sh │ └── struc.xyz └── expl-9 │ ├── run.sh │ └── struc.xyz ├── include └── .gitignore ├── meson.build ├── meson_options.txt ├── src ├── .gitignore ├── CMakeLists.txt ├── algos │ ├── CMakeLists.txt │ ├── ConfSolv.F90 │ ├── crossing.f90 │ ├── dynamics.f90 │ ├── hessian_tools.f90 │ ├── meson.build │ ├── numhess.f90 │ ├── optimization.f90 │ ├── parallel.f90 │ ├── playground.f90 │ ├── protonate.f90 │ ├── refine.f90 │ ├── scan.f90 │ ├── search_1.f90 │ ├── search_conformers.f90 │ ├── search_entropy.f90 │ ├── search_mecp.f90 │ ├── search_newnci.f90 │ ├── setuptest.f90 │ └── singlepoint.f90 ├── atmasses.f90 ├── axis_module.f90 ├── biasmerge.f90 ├── bondconstraint.f90 ├── calculator │ ├── CMakeLists.txt │ ├── api_engrad.f90 │ ├── api_helpers.F90 │ ├── calc_type.f90 │ ├── calculator.F90 │ ├── constraints.f90 │ ├── generic_sc.f90 │ ├── gfn0_api.F90 │ ├── gfnff_api.F90 │ ├── gradreader.f90 │ ├── libpvol.F90 │ ├── lj.f90 │ ├── lwoniom.F90 │ ├── meson.build │ ├── nonadiabatic.f90 │ ├── oniom_hessian.F90 │ ├── orca_sc.f90 │ ├── printouts.F90 │ ├── subprocess_engrad.f90 │ ├── subprocess_types.f90 │ ├── tblite_api.F90 │ ├── turbom_sc.f90 │ └── xtb_sc.f90 ├── canonical.f90 ├── ccegen.f90 ├── choose_settings.f90 ├── classes.f90 ├── cleanup.f90 ├── cn.f90 ├── compress.f90 ├── confparse.f90 ├── cregen.f90 ├── crest_main.f90 ├── crest_pars.f90 ├── deprecated │ ├── Makefile │ ├── confcross.f90 │ ├── confscript1.f90 │ ├── data.f90 │ ├── dft_propcalc.f90 │ ├── intmodes.f │ ├── io.f │ ├── neighbor.f │ ├── setdg.f90 │ ├── utilities.f │ └── xtbmodef.f90 ├── discretize │ ├── CMakeLists.txt │ ├── bessel.f90 │ ├── discretize.f90 │ ├── discretize_module.f90 │ ├── meson.build │ └── probability.f90 ├── dynamics │ ├── CMakeLists.txt │ ├── dynamics_module.f90 │ ├── meson.build │ ├── metadynamics_module.f90 │ └── shake_module.f90 ├── ensemblecomp.f90 ├── entropy │ ├── CMakeLists.txt │ ├── entropic.f90 │ ├── entropy.f90 │ ├── meson.build │ ├── mie.f90 │ ├── thermo.f90 │ └── thermocalc.f90 ├── eval_timer.f90 ├── filemod.f90 ├── flexi.F90 ├── freqmasses.f90 ├── geo.f90 ├── graphs │ ├── CMakeLists.txt │ ├── adjacency.f90 │ ├── dijkstra.f90 │ ├── floydwarshall.f90 │ ├── meson.build │ └── shortpath.f90 ├── identifiers.f90 ├── internals.f90 ├── internals2.f90 ├── iomod.F90 ├── legacy_algos │ ├── CMakeLists.txt │ ├── acidbase.f90 │ ├── confopt.f90 │ ├── confscript2_main.f90 │ ├── confscript2_misc.f90 │ ├── confscript3.f90 │ ├── cregen_old.f90 │ ├── deprotonate.f90 │ ├── flexi.f90 │ ├── ligands.f90 │ ├── meson.build │ ├── normmd.f90 │ ├── pka.f90 │ ├── protonate.f90 │ ├── reactor.f90 │ ├── relaxensemble.f90 │ ├── stereoisomers.f90 │ ├── tautomerize.f90 │ ├── trialmd_legacy.f90 │ └── zsort.f90 ├── legacy_wrappers.f90 ├── ls_rmsd.f90 ├── marqfit.f90 ├── meson.build ├── minitools.f90 ├── miscdata.f90 ├── msreact │ ├── CMakeLists.txt │ ├── meson.build │ ├── msmod.f90 │ └── msreact.f90 ├── ncigeo.f90 ├── ompmklset.F90 ├── optimize │ ├── CMakeLists.txt │ ├── ancopt.f90 │ ├── gd.f90 │ ├── hessupdate.f90 │ ├── meson.build │ ├── modelhessian.f90 │ ├── optimize_maths.f90 │ ├── optimize_module.f90 │ ├── optimize_type.f90 │ ├── optutils.f90 │ └── rfo.f90 ├── parsing │ ├── CMakeLists.txt │ ├── confparse2.f90 │ ├── constraining.f90 │ ├── meson.build │ ├── parse_block.f90 │ ├── parse_calcdata.f90 │ ├── parse_csv.f90 │ ├── parse_datastruct.f90 │ ├── parse_inputfile.F90 │ ├── parse_keyvalue.f90 │ ├── parse_maindata.f90 │ ├── parse_toml.F90 │ └── parse_xtbinput.f90 ├── printouts.f90 ├── prmat.f90 ├── propcalc.f90 ├── qcg │ ├── CMakeLists.txt │ ├── meson.build │ ├── solvtool.f90 │ ├── solvtool_misc.f90 │ └── volume.f90 ├── qmhelpers │ ├── CMakeLists.txt │ ├── intpack.f90 │ ├── local.f90 │ ├── lopt.f90 │ ├── meson.build │ └── wiberg_mayer.f90 ├── quicksort.f90 ├── readl.f90 ├── restartlog.f90 ├── rigidconf │ ├── CMakeLists.txt │ ├── analyze.f90 │ ├── meson.build │ ├── reconstruct.f90 │ ├── rigidconf.f90 │ └── tree.f90 ├── rotcompare.f90 ├── scratch.f90 ├── sdfio.f90 ├── select.f90 ├── signal.c ├── sigterm.f90 ├── sortens.f90 ├── strucreader.f90 ├── symmetry2.f90 ├── symmetry_i.c ├── timer.f90 ├── trackorigin.f90 ├── utilmod.f90 ├── wallsetup.f90 ├── zdata.f90 └── ztopology.f90 ├── subprojects ├── .gitignore ├── README.md ├── gfn0.wrap ├── gfnff.wrap ├── libpvol.wrap ├── lwoniom.wrap ├── packagefiles │ └── tblite │ │ └── tblite_patch.patch ├── tblite.wrap └── toml-f.wrap └── test ├── CMakeLists.txt ├── helpers.f90 ├── main.f90 ├── test_CN.F90 ├── test_gfn0.F90 ├── test_gfn0occ.F90 ├── test_gfnff.F90 ├── test_optimization.F90 ├── test_tblite.F90 └── testmol.f90 /.github/ISSUE_TEMPLATE/bug_report.md: -------------------------------------------------------------------------------- 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