| 2009-09-13 |
hackbard | pc script |
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| 2009-09-13 |
hackbard | added a pc calc for ascci files produced by outcar2mold... |
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| 2009-09-11 |
hackbard | added msd calc + 11x constraints as ifdef |
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| 2009-09-10 |
hackbard | total energies printed out too |
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| 2009-08-26 |
hackbard | care for appendices |
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| 2009-08-26 |
hackbard | a more generic trafo tool |
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| 2009-08-20 |
hackbard | added a temp check (still sth is wrong!) |
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| 2009-08-20 |
hackbard | more easy ... |
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| 2009-08-20 |
hackbard | more trafo (still sth is wrong!) |
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| 2009-08-20 |
hackbard | added trafo c code |
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| 2009-08-17 |
hackbard | added offset feature |
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| 2009-08-17 |
hackbard | QUENCH feature (well, or sth like that ...) |
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| 2009-08-17 |
hackbard | no verbose printfs for total v attrr changes |
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| 2009-08-17 |
hackbard | put logs to logs directory + -p for the mkdir commands |
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| 2009-08-17 |
hackbard | init of a and b values |
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| 2009-08-17 |
hackbard | a modified posselt variation + the right one commented |
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| 2009-08-17 |
hackbard | new defaults (+ alternatives) for the Makefile |
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| 2009-08-12 |
hackbard | added trafo file (not working correctly by now) + mods... |
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| 2009-08-07 |
hackbard | feature: displacement instead of time |
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| 2009-08-07 |
hackbard | decreased output + parse all OUTCAR* files |
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| 2009-08-07 |
hackbard | feature to fix atoms at x=0 or y=0 or z=0 |
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| 2009-08-05 |
hackbard | forgot the lattice constant |
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| 2009-08-05 |
hackbard | convert POSCAr files to moldyn xyz output |
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| 2009-07-29 |
hackbard | fixed attrr region + ifdef'ed constraints along 110... |
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| 2009-07-27 |
hackbard | method 2 working now ... |
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| 2009-07-24 |
hackbard | read in free taom energy ... |
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| 2009-07-16 |
hackbard | added free energies of Si and C for 650 eV cut-off... |
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| 2009-07-13 |
hackbard | consistent 110 direction |
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| 2009-07-08 |
hackbard | well, sure, just increment each basis by 1 ... (should... |
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| 2009-07-08 |
hackbard | added 3 basis types ... seems to work (checking right... |
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| 2009-07-08 |
hackbard | added some helper tools for vasp usage |
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| 2009-06-13 |
hackbard | removed tersoff 1bp function, added PDEBUG define,... |
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| 2009-06-13 |
hackbard | added stuff to logfile |
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| 2009-05-28 |
hackbard | added modify atom function (velocity only by now!) |
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| 2009-04-30 |
hackbard | fixed compiler warnings |
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| 2009-04-06 |
hackbard | new todo |
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| 2009-04-06 |
hackbard | new targets |
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| 2009-04-06 |
hackbard | added another diff calc code |
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| 2009-04-06 |
hackbard | create xyz to parcas input |
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| 2009-04-06 |
hackbard | more logging |
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| 2009-02-23 |
hackbard | new logfile |
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| 2009-02-23 |
hackbard | fixed disable p-ctrl feature |
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| 2009-02-09 |
hackbard | also calc quality3 |
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| 2009-02-06 |
hackbard | lbe sic params of parcas adapted |
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| 2009-02-06 |
hackbard | adoption of parcas albe sic parameters, dcut of si... |
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| 2009-02-06 |
hackbard | fixed fill command |
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| 2009-02-06 |
hackbard | added Posselt formation energy calc |
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| 2009-02-02 |
hackbard | added parcas to moldyn conversion tool (md.movie -... |
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| 2009-01-28 |
hackbard | added del_atoms, playing with Ef calc, some more TODO |
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| 2009-01-13 |
hackbard | regular checkin of logfile |
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| 2009-01-08 |
hackbard | implemented sphere insertion |
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| 2009-01-07 |
hackbard | increased line size (parse config) + zero defect subtype |
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| 2008-12-17 |
hackbard | cleaned partial lattice create + added defect feature... |
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| 2008-11-18 |
hackbard | aded visual atoms script ... |
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| 2008-11-11 |
hackbard | security checkin: fixes to lattice stage, px py pz... |
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| 2008-11-07 |
hackbard | added partition support in create_lattice function |
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| 2008-11-04 |
hackbard | PTHREADS printf, made neighbour index thread safe,... |
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| 2008-10-30 |
hackbard | added MATTONI force field (left parameters by now) |
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| 2008-10-30 |
hackbard | virial calc define + default amount threads -> 2 |
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| 2008-10-28 |
hackbard | added time font in visualization code |
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| 2008-10-19 |
hackbard | forgot to free the atom mutex |
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| 2008-10-16 |
hackbard | pthredas working now (by partitioning atoms into count... |
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| 2008-10-08 |
hackbard | pthreads implemented (fucking slow!) |
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| 2008-10-07 |
hackbard | new imp of pthread approach |
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| 2008-10-02 |
hackbard | pthreads -> albe fast (beginning) |
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| 2008-09-26 |
hackbard | pthread imp started for orig albe (more easier in the... |
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| 2008-09-26 |
hackbard | io thread needed for visual atom call! changed. |
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| 2008-09-25 |
hackbard | added pthreads (for io only by now) + refresh screen... |
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| 2008-09-20 |
hackbard | added count column to bond_analyze code |
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| 2008-09-13 |
hackbard | visual atoms using moldyn func now, updated TODO, atom_... |
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| 2008-09-12 |
hackbard | first simple atom match code |
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| 2008-09-10 |
hackbard | todo init |
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| 2008-09-09 |
hackbard | introduced process_neighbours function |
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| 2008-09-09 |
hackbard | optional elment and brand type in fill cmd now |
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| 2008-09-09 |
hackbard | multiple save files to get pc |
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| 2008-09-01 |
hackbard | introduced lowmem lists |
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| 2008-09-01 |
hackbard | fixed static lists + first work on lowmem lists |
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| 2008-09-01 |
hackbard | supply c2, d2, c2/d2 |
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| 2008-08-31 |
hackbard | pse handling again |
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| 2008-08-31 |
hackbard | new pse handling |
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| 2008-08-31 |
hackbard | first attempts: parallel, albe_fast. fpu_ctrl. cleaned... |
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| 2008-08-31 |
hackbard | new pse handling |
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| 2008-08-31 |
hackbard | added optimization flags + none-module compilation... |
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| 2008-08-25 |
hackbard | added interval for anneal stage |
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| 2008-08-21 |
hackbard | added set_temp and set_timestep stages |
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| 2008-08-21 |
hackbard | modified bond analyze + added a script |
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| 2008-08-21 |
hackbard | timestep -> tau |
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| 2008-08-21 |
hackbard | introduced time constant in scaling methods |
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| 2008-08-20 |
hackbard | removed the + |
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| 2008-08-19 |
hackbard | added debug aattr print + initialize nnd for 'none... |
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| 2008-08-18 |
hackbard | introduced critical max (didn't help though!) |
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| 2008-08-18 |
hackbard | corrected a tab |
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| 2008-08-18 |
hackbard | insert mixed atoms feature added (will be renamed an... |
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| 2008-08-18 |
hackbard | modified runmd scripts + added pressure debug line... |
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| 2008-08-18 |
hackbard | fixed virial (for albe pot) |
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| 2008-05-28 |
hackbard | fixed tersoff virial calc |
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| 2008-05-28 |
hackbard | added 2b bond check for tersoff |
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| 2008-05-16 |
hackbard | correction of fatal errors! |
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| 2008-05-13 |
hackbard | implemented continue featue + skipped d calc in bond_an... |
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| 2008-05-13 |
hackbard | new things to remember! |
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