#
# resetting due to bug in the bloechl scheme
H+-bloechl.inp
He2H-bloechl-md.inp
He2H-bloechl.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
#reset for FFT numerics
H2O-bloechl.inp
H2O-bloechl-Spl.inp
rsgrid-dist-1.inp
#reset after using list-directed IO
H2O-langevin-2.inp
#changing syevx -> syevd in cp_fm_power
Ar-2.inp
#reset ddapc restraint
H2O-bloechl-restraint.inp
#reset due to forces
H2O-bloechl-restraint.inp
#reset moving wfi_update in qs_scf
H2O-MD-harris.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-5.inp
H2-geo-1.inp
H2-geo-3.inp
H2-geo-4.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ata.inp
H2-geo-2.inp
# Gaussian distribution for Langevin
H2O-langevin-1.inp
H2O-langevin-2.inp
# bug fix for restart
H2O-langevin-2.inp
# removal of the NR random number generator (ran2,gasdev)
H2O-MD-harris.inp
H2O-MD-harris.frozen.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta.inp
H2O-meta_res0.inp
H2O-meta_res1.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-5.inp
H2O-6.inp
H2O-debug-2.inp
H2O-debug-3.inp
He2H-bloechl-md.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ref-1.inp
H2O-ref-2.inp
H2O-ata.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
H2O-bloechl-restraint.inp
#  
H2O-2.inp
#  
H2O-4.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2-geo-1.inp
#  
H2-geo-3.inp
#  
Cu.inp
#  
H2O-debug-1.inp
H2-geo-2.inp

# no need to scale coordinates in the geometry optimizer
H2-geo-2.inp
# new defaults
H2-geo-3.inp
H2-geo-4.inp
# move to MD
spin_restraint.inp
#  
H2-vib.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
ZrO.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2O-5.inp
#  
H2O-6.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
Cu.inp
#  
H2O-debug-1.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
# bug in colvar
C2H4-meta.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
spin_restraint.inp
#  
H2O-meta_res3.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
spin_restraint.inp
### reset DFTB update
spin_restraint.inp
#  
C2H4-meta.inp
# bug fix restart metadynamics
H2O-meta_res2.inp
H2O-meta_res3.inp
#bug fix metadyn and making the regtests shorter..
H2O-meta_coord.inp
H2O-meta_coord_1.inp
H2O-meta_coord_2.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
#  
H2-vib.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
ZrO.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
#  
H2-vib.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
#  
H2-vib.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
# metadynamics decoupled from force calculation.. dependent only on MD
H2O-meta_coord_1.inp
H2O-meta_coord_2.inp
H2O-meta_coord.inp
H2O-meta.inp
H2O-meta_kinds.inp
H2O-meta_res0.inp
H2O-meta_res1.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
# delete FD option
Ar-13.inp
# bug fix in dimer method
hcn_ts.inp
hcn_ts_r.inp
# bug fix line search
hcn_ts.inp
hcn_ts_r.inp
# bug fix in line search
hcn_ts.inp
hcn_ts_r.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
ZrO.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
ZrO.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
# more numerics
hcn_ts.inp
hcn_ts_r.inp
# CODATA 2006
Ar-12.inp
Ar-13.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta_coord_2.inp
H2O-meta_coord.inp
H2O-meta.inp
H2O-meta_kinds.inp
H2O-meta_res0.inp
H2O-meta_res1.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-tpss.inp
H2O-tpss_new.inp
H2-vib.inp
hcn_ts.inp
hcn_ts_r.inp
ZrO.inp
#  
hcn_ts_r.inp
#  
H2-vib.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
ZrO.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
#  
hcn_ts.inp
#  
hcn_ts_r.inp
# constant rootpi corrected 
hcn_ts_r.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
hcn_ts_r.inp
#  
hcn_ts_r.inp
#  
hcn_ts.inp
#  
hcn_ts_r.inp
# original tests UNSTABLE.. results wrong if the regtest directory was not clean..
hcn_md.inp
hcn_meta_chaincoord.inp
hcn_meta_coord.inp
#  
hcn_ts.inp
# more numerics ppnl
hcn_ts_r.inp
# ASPC reset 
H2-vib.inp
# ASPC reset 
H2O-2.inp
# ASPC reset 
H2O-3.inp
# ASPC reset 
H2O-4.inp
# ASPC reset 
H2O-meta_kinds.inp
# ASPC reset 
H2O-meta.inp
# ASPC reset 
H2O-meta_res0.inp
# ASPC reset 
H2O-meta_res1.inp
# ASPC reset 
H2O-meta_res2.inp
# ASPC reset 
H2O-meta_res3.inp
# ASPC reset 
H2O-meta_coord.inp
# ASPC reset 
H2O-meta_coord_1.inp
# ASPC reset 
H2O-meta_coord_2.inp
# ASPC reset 
hcn_ts.inp
# ASPC reset 
hcn_ts_r.inp
# ASPC reset 
hcn_md.inp
# ASPC reset 
hcn_meta_coord.inp
# ASPC reset 
hcn_meta_chaincoord.inp
# ASPC reset 
hcn_meta_chaincoord_kind.inp
#NL PP rewrite 
Ar-12.inp 
Ar-13.inp 
H2O-meta_coord_1.inp 
H2O-meta.inp 
H2O-meta_kinds.inp 
H2O_meta_langevin.inp 
H2O_meta_pop.inp 
H2O-meta_res0.inp 
H2O-meta_res1.inp 
H2O-meta_res2.inp 
H2O-meta_res3.inp 
H2O-tpss.inp 
H2O-tpss_new.inp 
hcn_ts_r.inp 
ZrO.inp 
# New initial guess ATOMIC 
H2O-2.inp
# New initial guess ATOMIC 
H2O-3.inp
# New initial guess ATOMIC 
H2O-4.inp
# New initial guess ATOMIC 
ZrO.inp
# New initial guess ATOMIC 
H2O-meta_kinds.inp
# New initial guess ATOMIC 
H2O-meta.inp
# New initial guess ATOMIC 
H2O-meta_res0.inp
# New initial guess ATOMIC 
H2O-meta_res1.inp
# New initial guess ATOMIC 
H2O-meta_res2.inp
# New initial guess ATOMIC 
H2O-meta_res3.inp
# New initial guess ATOMIC 
H2O-tpss.inp
# New initial guess ATOMIC 
H2O-tpss_new.inp
# New initial guess ATOMIC 
H2O-meta_coord.inp
# New initial guess ATOMIC 
H2O-meta_coord_1.inp
# New initial guess ATOMIC 
H2O-meta_coord_2.inp
# New initial guess ATOMIC 
hcn_ts.inp
# New initial guess ATOMIC 
hcn_ts_r.inp
# New initial guess ATOMIC 
hcn_md.inp
# New initial guess ATOMIC 
hcn_meta_coord.inp
# New initial guess ATOMIC 
hcn_meta_chaincoord.inp
# New initial guess ATOMIC 
hcn_meta_chaincoord_kind.inp
# New initial guess ATOMIC 
H2O_meta_pop.inp
# New initial guess ATOMIC 
H2O_meta_langevin.inp
# FFTW changes 
hcn_ts_r.inp
# reset for FFT patch 
hcn_ts_r.inp
#  
hcn_ts_r.inp
# Refactoring of qs_core_hamiltonian 
hcn_ts_r.inp
# speedup changes for core_ppl 
hcn_ts_r.inp
#syevd
H2-pbe-restart-run.inp
# FFTW3 now plans to use SSE by default 
hcn_ts_r.inp
# FFTW3 now plans to use SSE by default 
hcn_meta_chaincoord.inp
# FFTW3 now plans to use SSE by default 
hcn_meta_chaincoord_kind.inp
#
hcn_ts_r.inp
#
hcn_meta_chaincoord.inp
#
hcn_meta_chaincoord_kind.inp
#
hcn_ts_r.inp
#
hcn_ts_r.inp
#initial guess
Au13ico_mtd.inp
# turned on dbcsr_multiply_fm_fm_t
hcn_ts_r.inp
# turned on dbcsr_multiply_fm_fm_t
H2O_meta_pop.inp
# turned on dbcsr_multiply_fm_fm_t
H2O_meta_langevin.inp
# more to reset from last commit
Au13ico_mtd.inp
hcn_md.inp
hcn_meta_chaincoord.inp
hcn_meta_chaincoord_kind.inp
hcn_meta_coord.inp
hcn_ts.inp
# adding hills energy to the total energy
H2O-meta_coord_1.inp
H2O-meta_coord_2.inp
H2O-meta_coord.inp
# fm to dbcsr
hcn_ts_r.inp
# fm to dbcsr
Au12_rmsd_mtd.inp
# atomic code: unrestricted calculations 
hcn_ts_r.inp
# convert mo_derivs to dbcsr
hcn_ts_r.inp
# convert mo_derivs to dbcsr
Au12_rmsd_mtd.inp
#
hcn_ts_r.inp
#
Au12_rmsd_mtd.inp
#  
Au12_rmsd_mtd.inp
# Numerics 
hcn_ts_r.inp
# Numerics
Au12_rmsd_mtd.inp
#  
hcn_ts.inp
#  
hcn_ts_r.inp
#  
hcn_md.inp
#  
hcn_meta_coord.inp
#  
hcn_meta_chaincoord.inp
#  
hcn_meta_chaincoord_kind.inp
#  
H2O_meta_pop.inp
#  
H2O_meta_langevin.inp
#  
Au13ico_mtd.inp
#  
Au12_rmsd_mtd.inp
# Update of atomic weights 
H2-vib.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta_kinds.inp
H2O-meta.inp
H2O-meta_res0.inp
H2O-meta_res1.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-meta_coord.inp
H2O-meta_coord_1.inp
H2O-meta_coord_2.inp
hcn_md.inp
hcn_meta_coord.inp
hcn_meta_chaincoord.inp
hcn_meta_chaincoord_kind.inp
H2O_meta_pop.inp
H2O_meta_langevin.inp
Au13ico_mtd.inp
Au12_rmsd_mtd.inp
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
Au12_rmsd_mtd.inp
Au13ico_mtd.inp
# Numerics due to DBCSR images. 
hcn_ts.inp
# Numerics due to DBCSR images. 
hcn_ts_r.inp
# Numerics due to DBCSR images. 
Au13ico_mtd.inp
# Numerics due to DBCSR images. 
Au12_rmsd_mtd.inp
# Numerics differences due to different distribution 
hcn_ts.inp
# Numerics differences due to different distribution 
hcn_ts_r.inp
# Numerics differences due to different distribution 
Au13ico_mtd.inp
# Numerics differences due to different distribution 
Au12_rmsd_mtd.inp
# reset numerics, fix upper limits in multiply
hcn_ts_r.inp
# reset numerics, fix upper limits in multiply
Au13ico_mtd.inp
# reset numerics, fix upper limits in multiply
Au12_rmsd_mtd.inp
#
hcn_ts.inp
#
hcn_ts_r.inp
#
Au13ico_mtd.inp
#
Au12_rmsd_mtd.inp
# Numerics introduced by major QS refactoring 
hcn_ts.inp
# Numerics introduced by major QS refactoring 
hcn_ts_r.inp
# Numerics introduced by major QS refactoring 
hcn_meta_chaincoord.inp
# Numerics introduced by major QS refactoring 
hcn_meta_chaincoord_kind.inp
# Numerics introduced by major QS refactoring 
Au13ico_mtd.inp
# Numerics introduced by major QS refactoring 
Au12_rmsd_mtd.inp
# Numerics due to new local multiplication. 
hcn_ts_r.inp
# Numerics due to new local multiplication. 
Au13ico_mtd.inp
# Numerics due to new local multiplication. 
Au12_rmsd_mtd.inp
# Numerics
hcn_ts.inp
# extended GTH pseudopotentials 
hcn_ts.inp
# extended GTH pseudopotentials 
hcn_ts_r.inp
# extended GTH pseudopotentials 
Au13ico_mtd.inp
# extended GTH pseudopotentials 
Au12_rmsd_mtd.inp
hcn_meta_chaincoord.inp 
hcn_meta_chaincoord_kind.inp
#  
H2-vib.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
ZrO.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta_kinds.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2O-meta_coord.inp
#  
H2O-meta_coord_1.inp
#  
H2O-meta_coord_2.inp
#  
hcn_ts.inp
#  
hcn_ts_r.inp
#  
hcn_md.inp
#  
hcn_meta_coord.inp
#  
hcn_meta_chaincoord.inp
#  
hcn_meta_chaincoord_kind.inp
#
Au12_rmsd_mtd.inp
#
Au12_rmsd_mtd.inp
