| 2009-09-21 |
hackbard | script to calculate the energy over the reaction coordinate
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commit | commitdiff | tree |
| 2009-09-13 |
hackbard | save in src dir + app(endix)
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commit | commitdiff | tree |
| 2009-09-13 |
hackbard | added renew feature
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commit | commitdiff | tree |
| 2009-09-13 |
hackbard | added average feature (needs to get extended)
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commit | commitdiff | tree |
| 2009-09-13 |
hackbard | initial positions from outcar to moldyn format
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commit | commitdiff | tree |
| 2009-09-13 |
hackbard | pc script
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commit | commitdiff | tree |
| 2009-09-13 |
hackbard | added a pc calc for ascci files produced by outcar2moldyn ...
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commit | commitdiff | tree |
| 2009-09-11 |
hackbard | added msd calc + 11x constraints as ifdef
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commit | commitdiff | tree |
| 2009-09-10 |
hackbard | total energies printed out too
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commit | commitdiff | tree |
| 2009-08-26 |
hackbard | care for appendices
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commit | commitdiff | tree |
| 2009-08-26 |
hackbard | a more generic trafo tool
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commit | commitdiff | tree |
| 2009-08-20 |
hackbard | added a temp check (still sth is wrong!)
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commit | commitdiff | tree |
| 2009-08-20 |
hackbard | more easy ...
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commit | commitdiff | tree |
| 2009-08-20 |
hackbard | more trafo (still sth is wrong!)
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commit | commitdiff | tree |
| 2009-08-20 |
hackbard | added trafo c code
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commit | commitdiff | tree |
| 2009-08-17 |
hackbard | added offset feature
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commit | commitdiff | tree |
| 2009-08-17 |
hackbard | QUENCH feature (well, or sth like that ...)
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commit | commitdiff | tree |
| 2009-08-17 |
hackbard | no verbose printfs for total v attrr changes
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commit | commitdiff | tree |
| 2009-08-17 |
hackbard | put logs to logs directory + -p for the mkdir commands
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commit | commitdiff | tree |
| 2009-08-17 |
hackbard | init of a and b values
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commit | commitdiff | tree |
| 2009-08-17 |
hackbard | a modified posselt variation + the right one commented
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commit | commitdiff | tree |
| 2009-08-17 |
hackbard | new defaults (+ alternatives) for the Makefile
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commit | commitdiff | tree |
| 2009-08-12 |
hackbard | added trafo file (not working correctly by now) + mods...
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commit | commitdiff | tree |
| 2009-08-07 |
hackbard | feature: displacement instead of time
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commit | commitdiff | tree |
| 2009-08-07 |
hackbard | decreased output + parse all OUTCAR* files
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commit | commitdiff | tree |
| 2009-08-07 |
hackbard | feature to fix atoms at x=0 or y=0 or z=0
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commit | commitdiff | tree |
| 2009-08-05 |
hackbard | forgot the lattice constant
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commit | commitdiff | tree |
| 2009-08-05 |
hackbard | convert POSCAr files to moldyn xyz output
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commit | commitdiff | tree |
| 2009-07-29 |
hackbard | fixed attrr region + ifdef'ed constraints along 110...
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commit | commitdiff | tree |
| 2009-07-27 |
hackbard | method 2 working now ...
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commit | commitdiff | tree |
| 2009-07-24 |
hackbard | read in free taom energy ...
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commit | commitdiff | tree |
| 2009-07-16 |
hackbard | added free energies of Si and C for 650 eV cut-off...
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commit | commitdiff | tree |
| 2009-07-13 |
hackbard | consistent 110 direction
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commit | commitdiff | tree |
| 2009-07-08 |
hackbard | well, sure, just increment each basis by 1 ... (should...
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commit | commitdiff | tree |
| 2009-07-08 |
hackbard | added 3 basis types ... seems to work (checking right...
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commit | commitdiff | tree |
| 2009-07-08 |
hackbard | added some helper tools for vasp usage
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commit | commitdiff | tree |
| 2009-06-13 |
hackbard | removed tersoff 1bp function, added PDEBUG define,...
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commit | commitdiff | tree |
| 2009-06-13 |
hackbard | added stuff to logfile
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commit | commitdiff | tree |
| 2009-05-28 |
hackbard | added modify atom function (velocity only by now!)
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commit | commitdiff | tree |
| 2009-04-30 |
hackbard | fixed compiler warnings
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commit | commitdiff | tree |
| 2009-04-06 |
hackbard | new todo
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commit | commitdiff | tree |
| 2009-04-06 |
hackbard | new targets
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commit | commitdiff | tree |
| 2009-04-06 |
hackbard | added another diff calc code
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commit | commitdiff | tree |
| 2009-04-06 |
hackbard | create xyz to parcas input
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commit | commitdiff | tree |
| 2009-04-06 |
hackbard | more logging
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commit | commitdiff | tree |
| 2009-02-23 |
hackbard | new logfile
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commit | commitdiff | tree |
| 2009-02-23 |
hackbard | fixed disable p-ctrl feature
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commit | commitdiff | tree |
| 2009-02-09 |
hackbard | also calc quality3
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commit | commitdiff | tree |
| 2009-02-06 |
hackbard | lbe sic params of parcas adapted
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commit | commitdiff | tree |
| 2009-02-06 |
hackbard | adoption of parcas albe sic parameters, dcut of si...
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commit | commitdiff | tree |
| 2009-02-06 |
hackbard | fixed fill command
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commit | commitdiff | tree |
| 2009-02-06 |
hackbard | added Posselt formation energy calc
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commit | commitdiff | tree |
| 2009-02-02 |
hackbard | added parcas to moldyn conversion tool (md.movie -...
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commit | commitdiff | tree |
| 2009-01-28 |
hackbard | added del_atoms, playing with Ef calc, some more TODO
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commit | commitdiff | tree |
| 2009-01-13 |
hackbard | regular checkin of logfile
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commit | commitdiff | tree |
| 2009-01-08 |
hackbard | implemented sphere insertion
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commit | commitdiff | tree |
| 2009-01-07 |
hackbard | increased line size (parse config) + zero defect subtype
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commit | commitdiff | tree |
| 2008-12-17 |
hackbard | cleaned partial lattice create + added defect feature...
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commit | commitdiff | tree |
| 2008-11-18 |
hackbard | aded visual atoms script ...
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commit | commitdiff | tree |
| 2008-11-11 |
hackbard | security checkin: fixes to lattice stage, px py pz...
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commit | commitdiff | tree |
| 2008-11-07 |
hackbard | added partition support in create_lattice function
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commit | commitdiff | tree |
| 2008-11-04 |
hackbard | PTHREADS printf, made neighbour index thread safe,...
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commit | commitdiff | tree |
| 2008-10-30 |
hackbard | added MATTONI force field (left parameters by now)
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commit | commitdiff | tree |
| 2008-10-30 |
hackbard | virial calc define + default amount threads -> 2
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commit | commitdiff | tree |
| 2008-10-28 |
hackbard | added time font in visualization code
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commit | commitdiff | tree |
| 2008-10-19 |
hackbard | forgot to free the atom mutex
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commit | commitdiff | tree |
| 2008-10-16 |
hackbard | pthredas working now (by partitioning atoms into count...
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commit | commitdiff | tree |
| 2008-10-08 |
hackbard | pthreads implemented (fucking slow!)
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commit | commitdiff | tree |
| 2008-10-07 |
hackbard | new imp of pthread approach
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commit | commitdiff | tree |
| 2008-10-02 |
hackbard | pthreads -> albe fast (beginning)
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commit | commitdiff | tree |
| 2008-09-26 |
hackbard | pthread imp started for orig albe (more easier in the...
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commit | commitdiff | tree |
| 2008-09-26 |
hackbard | io thread needed for visual atom call! changed.
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commit | commitdiff | tree |
| 2008-09-25 |
hackbard | added pthreads (for io only by now) + refresh screen...
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commit | commitdiff | tree |
| 2008-09-20 |
hackbard | added count column to bond_analyze code
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commit | commitdiff | tree |
| 2008-09-13 |
hackbard | visual atoms using moldyn func now, updated TODO, atom_match...
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commit | commitdiff | tree |
| 2008-09-12 |
hackbard | first simple atom match code
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commit | commitdiff | tree |
| 2008-09-10 |
hackbard | todo init
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commit | commitdiff | tree |
| 2008-09-09 |
hackbard | introduced process_neighbours function
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commit | commitdiff | tree |
| 2008-09-09 |
hackbard | optional elment and brand type in fill cmd now
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commit | commitdiff | tree |
| 2008-09-09 |
hackbard | multiple save files to get pc
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commit | commitdiff | tree |
| 2008-09-01 |
hackbard | introduced lowmem lists
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commit | commitdiff | tree |
| 2008-09-01 |
hackbard | fixed static lists + first work on lowmem lists
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commit | commitdiff | tree |
| 2008-09-01 |
hackbard | supply c2, d2, c2/d2
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commit | commitdiff | tree |
| 2008-08-31 |
hackbard | pse handling again
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commit | commitdiff | tree |
| 2008-08-31 |
hackbard | new pse handling
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commit | commitdiff | tree |
| 2008-08-31 |
hackbard | first attempts: parallel, albe_fast. fpu_ctrl. cleaned...
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commit | commitdiff | tree |
| 2008-08-31 |
hackbard | new pse handling
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commit | commitdiff | tree |
| 2008-08-31 |
hackbard | added optimization flags + none-module compilation...
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commit | commitdiff | tree |
| 2008-08-25 |
hackbard | added interval for anneal stage
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commit | commitdiff | tree |
| 2008-08-21 |
hackbard | added set_temp and set_timestep stages
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commit | commitdiff | tree |
| 2008-08-21 |
hackbard | modified bond analyze + added a script
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commit | commitdiff | tree |
| 2008-08-21 |
hackbard | timestep -> tau
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commit | commitdiff | tree |
| 2008-08-21 |
hackbard | introduced time constant in scaling methods
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commit | commitdiff | tree |
| 2008-08-20 |
hackbard | removed the +
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commit | commitdiff | tree |
| 2008-08-19 |
hackbard | added debug aattr print + initialize nnd for 'none...
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commit | commitdiff | tree |
| 2008-08-18 |
hackbard | introduced critical max (didn't help though!)
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commit | commitdiff | tree |
| 2008-08-18 |
hackbard | corrected a tab
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commit | commitdiff | tree |
| 2008-08-18 |
hackbard | insert mixed atoms feature added (will be renamed an...
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commit | commitdiff | tree |
| 2008-08-18 |
hackbard | modified runmd scripts + added pressure debug line...
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commit | commitdiff | tree |
| 2008-08-18 |
hackbard | fixed virial (for albe pot)
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commit | commitdiff | tree |
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