sqrt(p) on conformations; bugfix for isotopologues
bug fix for IC contributions. Isoprene fully wo...
calc conformation probability
br input: two conformations; five permutation g...
example
compiles and runs through; mode ir intensities ...
check rot/trans
small bugfixes; reduced output
generating structure for TS
patches from theo
debugged parsing; reorganized normcoord.c ; com...
beautifying and some debug functions
ignores..
memory bugfix: correct ftraj sizes; calculate t...
internal contributions correctly normalized
identity Perm.
rmsd fit adopted from sergei
implemented global and conformation local xyz v...
extended steering of output
bug fix for IC contributions. Isoprene fully wo...
beautifying and some debug functions
bugfix
patches from theo
memory bugfix: correct ftraj sizes; calculate t...
sqrt(p) on conformations; bugfix for isotopologues
identity Perm.
ncrmsd
zundel_highlight
velocity vdos
dummy check in to sync revision numbers between...
spectrum of G-weighted internal coordinates
bugfix for COMV
typo
ir spectra for individual trajectories; should ...
Header, svn version ,compile date: files
typo
B271 bugfix for old style trajectory input
calculate internal coordinate contributions as ...
bugfix SQ order
bugfix for linear molecules
Version and header
version number in header
Stable branch for release
patch r285
correlation to external dipole; fixed width of ...
zundle_highlight
label all output files with JobPrefix
convert nc hessian to projected turbomole hessian
B270 compute correction energies and temperatur...
patch r292
Branch for a stable release
bugfix read_cp2k dipole; global IR now normaliz...
buxfixes; read probs for conformations
write window update
typo
patch fixing IR deconvolution
read CP2K Dipole files; remove COM velocity
dipole rotcor
nConstraints in xml input; fixed rotation/trans...
B272 new normalization; read CPMD velocities
write window
fixed buffer overflow in writing xml
print internal coordinates when no permutation ...
changes from habil
typos
numerical rotation correction implemented
vdos split works; dipole fit pending
Header, svn version ,compile date
proper massweighting for B matrix; xml writeout...
bug fix for rmsdfit for multiple permutation gr...
typo
B274 bugfix for velocities
cleaned file output; checks for dipole trajecto...
rotation correction for RMSDtrans
B273 fix for xsd
writeout statistics file
bugfix
.
patch r293
bug fix for gram-schmidt orhtogonalization
remaining patch 318; storage of trajectory skips
fixed some warnings; bugfix ncxml.c
reduced SVD fit is working; intensities ok; rec...
spline interpolation by courtesy of Sebastian B...
patch 284; bugfix isotopes; bugfix fileype
crosscor functions to utils
update of ncdiple; correct overtone intensities...
bugfix
blas function dsyr
beautifying output; calc all FR..
read in WANNIER XYZ files and calculate dipole ...
bugfix isotopes; bugfix filetype