2012-02-20 hackbardMerge branch 'leadoff' master
2011-07-12 hackbardenergy updates
2011-07-12 hackbardsome more files
2011-07-11 hackbardfeature to del atoms outside a spherical volume
2010-10-14 hackbardoups, forgot the basis trafo stuff
2010-10-14 hackbardfinal crt fixes (velocity?)
2010-07-13 hackbardtool to build crude interface for vasp
2010-05-20 hackbardadjustments concerning crt
2010-05-20 hackbardintroduced crt type 2 (initial diplacement vector for...
2010-05-19 hackbardcompleted crt implementation
2010-05-19 hackbardadded s2xyz tools
2010-05-18 hackbardstarted with crt ...
2010-03-23 hackbardmus out of mu Si and mu SiC (Tersoff way)
2010-03-23 hackbardsome checkins
2010-03-23 hackbardadded acos to angle calc
2010-03-23 hackbardadded avg disp calc tool (dirty)
2010-03-04 hackbardsmall fx and new features
2010-02-08 hackbardadded the all stoms crt patch
2010-01-27 hackbardadded angle calc (acos problem still existing)
2010-01-27 hackbardadded sip and dist calc for vasp results
2010-01-12 hackbardadded RELPOS (insert) and TAG (aattr) feature
2009-11-10 hackbardsecurity checkin: save fullct mig script
2009-10-29 hackbardsec checkin since accidentally deleted (and recovered...
2009-10-26 hackbardinterpolating poscar files for neb
2009-10-23 hackbardcheck whether transformed selective dynamics are used...
2009-10-13 hackbardcount spins ...
2009-10-12 hackbardadded display of partialy occupied levels in a differen...
2009-10-11 hackbardtool to create POSCAR files for 2nd db configurations
2009-10-09 hackbardtool to visualize the kohn-sham levels
2009-10-08 hackbardadded fractional output (search bonds) + video{.*}...
2009-10-08 hackbardadded script to visualize contcar results
2009-10-06 hackbardpc script adapted to new pc_calc version
2009-10-06 hackbardpc calc hopefully corrected now
2009-10-05 hackbardbugfix + should be correct now (go on to do this for...
2009-10-05 hackbardadded search bonds file ...
2009-09-30 hackbardadded script to make a video from last xyz files of...
2009-09-29 hackbardsupport bonds for more than one atom
2009-09-24 hackbardcheck for existing stuff
2009-09-24 hackbardjust to have this stored somewhere ...
2009-09-23 hackbardstdvis adapted to new visualize script
2009-09-23 hackbardauto bond feature added
2009-09-22 hackbardmirror feature + new std vis
2009-09-21 hackbardpatch to enable rotation of the constraints basis ...
2009-09-21 hackbardmake stdvis more comfortable to use (at least for me)
2009-09-21 hackbardscript to calculate the energy over the reaction coordinate
2009-09-13 hackbardsave in src dir + app(endix)
2009-09-13 hackbardadded renew feature
2009-09-13 hackbardadded average feature (needs to get extended)
2009-09-13 hackbardinitial positions from outcar to moldyn format
2009-09-13 hackbardpc script
2009-09-13 hackbardadded a pc calc for ascci files produced by outcar2mold...
2009-09-11 hackbardadded msd calc + 11x constraints as ifdef
2009-09-10 hackbardtotal energies printed out too
2009-08-26 hackbardcare for appendices
2009-08-26 hackbarda more generic trafo tool
2009-08-20 hackbardadded a temp check (still sth is wrong!)
2009-08-20 hackbardmore easy ...
2009-08-20 hackbardmore trafo (still sth is wrong!)
2009-08-20 hackbardadded trafo c code
2009-08-17 hackbardadded offset feature
2009-08-17 hackbardQUENCH feature (well, or sth like that ...)
2009-08-17 hackbardno verbose printfs for total v attrr changes
2009-08-17 hackbardput logs to logs directory + -p for the mkdir commands
2009-08-17 hackbardinit of a and b values
2009-08-17 hackbarda modified posselt variation + the right one commented
2009-08-17 hackbardnew defaults (+ alternatives) for the Makefile
2009-08-12 hackbardadded trafo file (not working correctly by now) + mods...
2009-08-07 hackbardfeature: displacement instead of time
2009-08-07 hackbarddecreased output + parse all OUTCAR* files
2009-08-07 hackbardfeature to fix atoms at x=0 or y=0 or z=0
2009-08-05 hackbardforgot the lattice constant
2009-08-05 hackbardconvert POSCAr files to moldyn xyz output
2009-07-29 hackbardfixed attrr region + ifdef'ed constraints along 110...
2009-07-27 hackbardmethod 2 working now ...
2009-07-24 hackbardread in free taom energy ...
2009-07-16 hackbardadded free energies of Si and C for 650 eV cut-off...
2009-07-13 hackbardconsistent 110 direction
2009-07-08 hackbardwell, sure, just increment each basis by 1 ... (should...
2009-07-08 hackbardadded 3 basis types ... seems to work (checking right...
2009-07-08 hackbardadded some helper tools for vasp usage
2009-06-13 hackbardremoved tersoff 1bp function, added PDEBUG define,...
2009-06-13 hackbardadded stuff to logfile
2009-05-28 hackbardadded modify atom function (velocity only by now!)
2009-04-30 hackbardfixed compiler warnings
2009-04-06 hackbardnew todo
2009-04-06 hackbardnew targets
2009-04-06 hackbardadded another diff calc code
2009-04-06 hackbardcreate xyz to parcas input
2009-04-06 hackbardmore logging
2009-02-23 hackbardnew logfile
2009-02-23 hackbardfixed disable p-ctrl feature
2009-02-09 hackbardalso calc quality3
2009-02-06 hackbardlbe sic params of parcas adapted
2009-02-06 hackbardadoption of parcas albe sic parameters, dcut of si...
2009-02-06 hackbardfixed fill command
2009-02-06 hackbardadded Posselt formation energy calc
2009-02-02 hackbardadded parcas to moldyn conversion tool ( -...
2009-01-28 hackbardadded del_atoms, playing with Ef calc, some more TODO
2009-01-13 hackbardregular checkin of logfile
2009-01-08 hackbardimplemented sphere insertion