hackdaworld.org Git - physik/posic.git/search

2012-02-20	hackbard	Merge branch 'leadoff'	commit \| commitdiff \| tree
2011-07-12	hackbard	energy updates	commit \| commitdiff \| tree
2011-07-12	hackbard	some more files	commit \| commitdiff \| tree
2011-07-11	hackbard	feature to del atoms outside a spherical volume	commit \| commitdiff \| tree
2010-10-14	hackbard	oups, forgot the basis trafo stuff	commit \| commitdiff \| tree
2010-10-14	hackbard	final crt fixes (velocity?)	commit \| commitdiff \| tree
2010-07-13	hackbard	tool to build crude interface for vasp	commit \| commitdiff \| tree
2010-05-20	hackbard	adjustments concerning crt	commit \| commitdiff \| tree
2010-05-20	hackbard	introduced crt type 2 (initial diplacement vector for...	commit \| commitdiff \| tree
2010-05-19	hackbard	completed crt implementation	commit \| commitdiff \| tree
2010-05-19	hackbard	added s2xyz tools	commit \| commitdiff \| tree
2010-05-18	hackbard	started with crt ...	commit \| commitdiff \| tree
2010-03-23	hackbard	mus out of mu Si and mu SiC (Tersoff way)	commit \| commitdiff \| tree
2010-03-23	hackbard	some checkins	commit \| commitdiff \| tree
2010-03-23	hackbard	added acos to angle calc	commit \| commitdiff \| tree
2010-03-23	hackbard	added avg disp calc tool (dirty)	commit \| commitdiff \| tree
2010-03-04	hackbard	small fx and new features	commit \| commitdiff \| tree
2010-02-08	hackbard	added the all stoms crt patch	commit \| commitdiff \| tree
2010-01-27	hackbard	added angle calc (acos problem still existing)	commit \| commitdiff \| tree
2010-01-27	hackbard	added sip and dist calc for vasp results	commit \| commitdiff \| tree
2010-01-12	hackbard	added RELPOS (insert) and TAG (aattr) feature	commit \| commitdiff \| tree
2009-11-10	hackbard	security checkin: save fullct mig script	commit \| commitdiff \| tree
2009-10-29	hackbard	sec checkin since accidentally deleted (and recovered...	commit \| commitdiff \| tree
2009-10-26	hackbard	interpolating poscar files for neb	commit \| commitdiff \| tree
2009-10-23	hackbard	check whether transformed selective dynamics are used...	commit \| commitdiff \| tree
2009-10-13	hackbard	count spins ...	commit \| commitdiff \| tree
2009-10-12	hackbard	added display of partialy occupied levels in a different...	commit \| commitdiff \| tree
2009-10-11	hackbard	tool to create POSCAR files for 2nd db configurations	commit \| commitdiff \| tree
2009-10-09	hackbard	tool to visualize the kohn-sham levels	commit \| commitdiff \| tree
2009-10-08	hackbard	added fractional output (search bonds) + video{.*}...	commit \| commitdiff \| tree
2009-10-08	hackbard	added script to visualize contcar results	commit \| commitdiff \| tree
2009-10-06	hackbard	pc script adapted to new pc_calc version	commit \| commitdiff \| tree
2009-10-06	hackbard	pc calc hopefully corrected now	commit \| commitdiff \| tree
2009-10-05	hackbard	bugfix + should be correct now (go on to do this for...	commit \| commitdiff \| tree
2009-10-05	hackbard	added search bonds file ...	commit \| commitdiff \| tree
2009-09-30	hackbard	added script to make a video from last xyz files of...	commit \| commitdiff \| tree
2009-09-29	hackbard	support bonds for more than one atom	commit \| commitdiff \| tree
2009-09-24	hackbard	check for existing stuff	commit \| commitdiff \| tree
2009-09-24	hackbard	just to have this stored somewhere ...	commit \| commitdiff \| tree
2009-09-23	hackbard	stdvis adapted to new visualize script	commit \| commitdiff \| tree
2009-09-23	hackbard	auto bond feature added	commit \| commitdiff \| tree
2009-09-22	hackbard	mirror feature + new std vis	commit \| commitdiff \| tree
2009-09-21	hackbard	patch to enable rotation of the constraints basis ...	commit \| commitdiff \| tree
2009-09-21	hackbard	make stdvis more comfortable to use (at least for me)	commit \| commitdiff \| tree
2009-09-21	hackbard	script to calculate the energy over the reaction coordinate	commit \| commitdiff \| tree
2009-09-13	hackbard	save in src dir + app(endix)	commit \| commitdiff \| tree
2009-09-13	hackbard	added renew feature	commit \| commitdiff \| tree
2009-09-13	hackbard	added average feature (needs to get extended)	commit \| commitdiff \| tree
2009-09-13	hackbard	initial positions from outcar to moldyn format	commit \| commitdiff \| tree
2009-09-13	hackbard	pc script	commit \| commitdiff \| tree
2009-09-13	hackbard	added a pc calc for ascci files produced by outcar2moldyn ...	commit \| commitdiff \| tree
2009-09-11	hackbard	added msd calc + 11x constraints as ifdef	commit \| commitdiff \| tree
2009-09-10	hackbard	total energies printed out too	commit \| commitdiff \| tree
2009-08-26	hackbard	care for appendices	commit \| commitdiff \| tree
2009-08-26	hackbard	a more generic trafo tool	commit \| commitdiff \| tree
2009-08-20	hackbard	added a temp check (still sth is wrong!)	commit \| commitdiff \| tree
2009-08-20	hackbard	more easy ...	commit \| commitdiff \| tree
2009-08-20	hackbard	more trafo (still sth is wrong!)	commit \| commitdiff \| tree
2009-08-20	hackbard	added trafo c code	commit \| commitdiff \| tree
2009-08-17	hackbard	added offset feature	commit \| commitdiff \| tree
2009-08-17	hackbard	QUENCH feature (well, or sth like that ...)	commit \| commitdiff \| tree
2009-08-17	hackbard	no verbose printfs for total v attrr changes	commit \| commitdiff \| tree
2009-08-17	hackbard	put logs to logs directory + -p for the mkdir commands	commit \| commitdiff \| tree
2009-08-17	hackbard	init of a and b values	commit \| commitdiff \| tree
2009-08-17	hackbard	a modified posselt variation + the right one commented	commit \| commitdiff \| tree
2009-08-17	hackbard	new defaults (+ alternatives) for the Makefile	commit \| commitdiff \| tree
2009-08-12	hackbard	added trafo file (not working correctly by now) + mods...	commit \| commitdiff \| tree
2009-08-07	hackbard	feature: displacement instead of time	commit \| commitdiff \| tree
2009-08-07	hackbard	decreased output + parse all OUTCAR* files	commit \| commitdiff \| tree
2009-08-07	hackbard	feature to fix atoms at x=0 or y=0 or z=0	commit \| commitdiff \| tree
2009-08-05	hackbard	forgot the lattice constant	commit \| commitdiff \| tree
2009-08-05	hackbard	convert POSCAr files to moldyn xyz output	commit \| commitdiff \| tree
2009-07-29	hackbard	fixed attrr region + ifdef'ed constraints along 110...	commit \| commitdiff \| tree
2009-07-27	hackbard	method 2 working now ...	commit \| commitdiff \| tree
2009-07-24	hackbard	read in free taom energy ...	commit \| commitdiff \| tree
2009-07-16	hackbard	added free energies of Si and C for 650 eV cut-off...	commit \| commitdiff \| tree
2009-07-13	hackbard	consistent 110 direction	commit \| commitdiff \| tree
2009-07-08	hackbard	well, sure, just increment each basis by 1 ... (should...	commit \| commitdiff \| tree
2009-07-08	hackbard	added 3 basis types ... seems to work (checking right...	commit \| commitdiff \| tree
2009-07-08	hackbard	added some helper tools for vasp usage	commit \| commitdiff \| tree
2009-06-13	hackbard	removed tersoff 1bp function, added PDEBUG define,...	commit \| commitdiff \| tree
2009-06-13	hackbard	added stuff to logfile	commit \| commitdiff \| tree
2009-05-28	hackbard	added modify atom function (velocity only by now!)	commit \| commitdiff \| tree
2009-04-30	hackbard	fixed compiler warnings	commit \| commitdiff \| tree
2009-04-06	hackbard	new todo	commit \| commitdiff \| tree
2009-04-06	hackbard	new targets	commit \| commitdiff \| tree
2009-04-06	hackbard	added another diff calc code	commit \| commitdiff \| tree
2009-04-06	hackbard	create xyz to parcas input	commit \| commitdiff \| tree
2009-04-06	hackbard	more logging	commit \| commitdiff \| tree
2009-02-23	hackbard	new logfile	commit \| commitdiff \| tree
2009-02-23	hackbard	fixed disable p-ctrl feature	commit \| commitdiff \| tree
2009-02-09	hackbard	also calc quality3	commit \| commitdiff \| tree
2009-02-06	hackbard	lbe sic params of parcas adapted	commit \| commitdiff \| tree
2009-02-06	hackbard	adoption of parcas albe sic parameters, dcut of si...	commit \| commitdiff \| tree
2009-02-06	hackbard	fixed fill command	commit \| commitdiff \| tree
2009-02-06	hackbard	added Posselt formation energy calc	commit \| commitdiff \| tree
2009-02-02	hackbard	added parcas to moldyn conversion tool (md.movie -...	commit \| commitdiff \| tree
2009-01-28	hackbard	added del_atoms, playing with Ef calc, some more TODO	commit \| commitdiff \| tree
2009-01-13	hackbard	regular checkin of logfile	commit \| commitdiff \| tree
2009-01-08	hackbard	implemented sphere insertion	commit \| commitdiff \| tree
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