]> hackdaworld.org Git - physik/posic.git/shortlog
physik/posic.git
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 (md.movie -...
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
2009-01-07 hackbardincreased line size (parse config) + zero defect subtype
2008-12-17 hackbardcleaned partial lattice create + added defect feature...
2008-11-18 hackbardaded visual atoms script ...
2008-11-11 hackbardsecurity checkin: fixes to lattice stage, px py pz...
2008-11-07 hackbardadded partition support in create_lattice function
2008-11-04 hackbardPTHREADS printf, made neighbour index thread safe,...
2008-10-30 hackbardadded MATTONI force field (left parameters by now)
2008-10-30 hackbardvirial calc define + default amount threads -> 2
2008-10-28 hackbardadded time font in visualization code
2008-10-19 hackbardforgot to free the atom mutex
2008-10-16 hackbardpthredas working now (by partitioning atoms into count...
2008-10-08 hackbardpthreads implemented (fucking slow!)
2008-10-07 hackbardnew imp of pthread approach
2008-10-02 hackbardpthreads -> albe fast (beginning)
2008-09-26 hackbardpthread imp started for orig albe (more easier in the...
2008-09-26 hackbardio thread needed for visual atom call! changed.
2008-09-25 hackbardadded pthreads (for io only by now) + refresh screen...
2008-09-20 hackbardadded count column to bond_analyze code
2008-09-13 hackbardvisual atoms using moldyn func now, updated TODO, atom_...
2008-09-12 hackbardfirst simple atom match code
2008-09-10 hackbardtodo init
2008-09-09 hackbardintroduced process_neighbours function
2008-09-09 hackbardoptional elment and brand type in fill cmd now
2008-09-09 hackbardmultiple save files to get pc
2008-09-01 hackbardintroduced lowmem lists
2008-09-01 hackbardfixed static lists + first work on lowmem lists
2008-09-01 hackbardsupply c2, d2, c2/d2
2008-08-31 hackbardpse handling again
2008-08-31 hackbardnew pse handling
2008-08-31 hackbardfirst attempts: parallel, albe_fast. fpu_ctrl. cleaned...
2008-08-31 hackbardnew pse handling
2008-08-31 hackbardadded optimization flags + none-module compilation...
2008-08-25 hackbardadded interval for anneal stage
2008-08-21 hackbardadded set_temp and set_timestep stages
2008-08-21 hackbardmodified bond analyze + added a script
2008-08-21 hackbardtimestep -> tau
2008-08-21 hackbardintroduced time constant in scaling methods
2008-08-20 hackbardremoved the +
2008-08-19 hackbardadded debug aattr print + initialize nnd for 'none...
2008-08-18 hackbardintroduced critical max (didn't help though!)
2008-08-18 hackbardcorrected a tab
2008-08-18 hackbardinsert mixed atoms feature added (will be renamed an...
2008-08-18 hackbardmodified runmd scripts + added pressure debug line...
2008-08-18 hackbardfixed virial (for albe pot)
2008-05-28 hackbardfixed tersoff virial calc
2008-05-28 hackbardadded 2b bond check for tersoff
2008-05-16 hackbardcorrection of fatal errors!
2008-05-13 hackbardimplemented continue featue + skipped d calc in bond_an...
2008-05-13 hackbardnew things to remember!
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