| 2010-05-20 |
hackbard | introduced crt type 2 (initial diplacement vector for...
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| 2010-05-19 |
hackbard | completed crt implementation
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| 2010-05-19 |
hackbard | added s2xyz tools
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commit | commitdiff | tree |
| 2010-05-18 |
hackbard | started with crt ...
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| 2010-03-23 |
hackbard | mus out of mu Si and mu SiC (Tersoff way)
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| 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 different...
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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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commit | commitdiff | tree |
| 2009-10-06 |
hackbard | pc calc hopefully corrected now
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commit | commitdiff | tree |
| 2009-10-05 |
hackbard | bugfix + should be correct now (go on to do this for...
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commit | commitdiff | tree |
| 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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commit | commitdiff | tree |
| 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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commit | commitdiff | tree |
| 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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commit | commitdiff | tree |
| 2009-09-21 |
hackbard | make stdvis more comfortable to use (at least for me)
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commit | commitdiff | tree |
| 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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| 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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| 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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| 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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| 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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commit | commitdiff | tree |
| 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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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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| 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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| 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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| 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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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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| 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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