| 2010-03-23 |
hackbard | some checkins |
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| 2010-03-23 |
hackbard | added acos to angle calc |
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| 2010-03-23 |
hackbard | added avg disp calc tool (dirty) |
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| 2010-03-04 |
hackbard | small fx and new features |
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| 2010-02-08 |
hackbard | added the all stoms crt patch |
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| 2010-01-27 |
hackbard | added angle calc (acos problem still existing) |
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| 2010-01-27 |
hackbard | added sip and dist calc for vasp results |
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| 2010-01-12 |
hackbard | added RELPOS (insert) and TAG (aattr) feature |
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| 2009-11-10 |
hackbard | security checkin: save fullct mig script |
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| 2009-10-29 |
hackbard | sec checkin since accidentally deleted (and recovered... |
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| 2009-10-26 |
hackbard | interpolating poscar files for neb |
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| 2009-10-23 |
hackbard | check whether transformed selective dynamics are used... |
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| 2009-10-13 |
hackbard | count spins ... |
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| 2009-10-12 |
hackbard | added display of partialy occupied levels in a differen... |
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| 2009-10-11 |
hackbard | tool to create POSCAR files for 2nd db configurations |
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| 2009-10-09 |
hackbard | tool to visualize the kohn-sham levels |
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| 2009-10-08 |
hackbard | added fractional output (search bonds) + video{.*}... |
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| 2009-10-08 |
hackbard | added script to visualize contcar results |
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| 2009-10-06 |
hackbard | pc script adapted to new pc_calc version |
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| 2009-10-06 |
hackbard | pc calc hopefully corrected now |
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| 2009-10-05 |
hackbard | bugfix + should be correct now (go on to do this for... |
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| 2009-10-05 |
hackbard | added search bonds file ... |
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| 2009-09-30 |
hackbard | added script to make a video from last xyz files of... |
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| 2009-09-29 |
hackbard | support bonds for more than one atom |
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| 2009-09-24 |
hackbard | check for existing stuff |
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| 2009-09-24 |
hackbard | just to have this stored somewhere ... |
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| 2009-09-23 |
hackbard | stdvis adapted to new visualize script |
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| 2009-09-23 |
hackbard | auto bond feature added |
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| 2009-09-22 |
hackbard | mirror feature + new std vis |
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| 2009-09-21 |
hackbard | patch to enable rotation of the constraints basis ... |
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| 2009-09-21 |
hackbard | make stdvis more comfortable to use (at least for me) |
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| 2009-09-21 |
hackbard | script to calculate the energy over the reaction coordinate |
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| 2009-09-13 |
hackbard | save in src dir + app(endix) |
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| 2009-09-13 |
hackbard | added renew feature |
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| 2009-09-13 |
hackbard | added average feature (needs to get extended) |
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| 2009-09-13 |
hackbard | initial positions from outcar to moldyn format |
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| 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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