| 2007-10-02 |
hackbard | energy_scale bug + log count bug fixed |
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| 2007-10-02 |
hackbard | 3 methods of calculating interstitial formation energies |
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| 2007-09-10 |
hackbard | Makefile: clean everything, moldyn: add time info |
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| 2007-09-10 |
hackbard | added some definitions to make the testing app sic... |
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| 2007-09-10 |
hackbard | corrected save file open call |
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| 2007-09-10 |
hackbard | corrected include |
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| 2007-09-10 |
hackbard | some initial foo checkin of posic (posic reimplemantation) |
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| 2007-09-10 |
hackbard | examples/hints added |
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| 2007-09-10 |
hackbard | new Makefile |
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| 2007-09-10 |
hackbard | terrible mistake! adjusted cutoff for SiC |
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| 2007-09-07 |
hackbard | added povconv tool to convert fron moldyn to parcs... |
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| 2007-08-17 |
hackbard | initial checkin for config.default (prepare new md... |
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| 2007-08-16 |
hackbard | added very simple delta e calc script |
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| 2007-08-16 |
hackbard | test without float-store compiler option |
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| 2007-08-14 |
hackbard | manual boundaries |
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| 2007-08-13 |
hackbard | visualization stuff |
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| 2007-08-02 |
hackbard | sualization mods + adabtions |
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| 2007-07-25 |
hackbard | changes to visualization, not finished by now! |
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| 2007-07-23 |
hackbard | added postproc stuff, sic mods (today i was a lazy... |
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| 2007-07-19 |
hackbard | small mods to support site energies and kinetic energie... |
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| 2007-07-17 |
hackbard | prepared another way of carbon injection |
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| 2007-07-12 |
hackbard | runtime schedule adding and injection of c atoms origin |
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| 2007-07-12 |
hackbard | runtime schedule adding => hooks must be executed even... |
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| 2007-07-12 |
hackbard | 's/for/while/' <- runtime schedule adding possible now |
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| 2007-07-11 |
hackbard | average calc moved, more fscking virial testing |
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| 2007-07-10 |
hackbard | safety checkin, gergo here! |
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| 2007-07-06 |
hackbard | some fixes |
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| 2007-07-05 |
hackbard | added fluctuation calc code |
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| 2007-07-03 |
hackbard | changed energy fluctuation calc and heat cap calc |
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| 2007-06-29 |
hackbard | still playing around with heat capacity ... |
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| 2007-06-28 |
hackbard | corrected random fd close |
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| 2007-06-27 |
hackbard | post proc stand alone tool |
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| 2007-06-27 |
hackbard | added post proc stuff |
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| 2007-06-27 |
hackbard | added still buggy post processing functions |
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| 2007-05-30 |
hackbard | albe force calc bug fixed, sic mods, mean virial |
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| 2007-05-22 |
hackbard | added albe potential (still wrong energy!) |
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| 2007-05-18 |
hackbard | first sic tests |
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| 2007-05-03 |
hackbard | put repulsive part to 3bp/j2 function |
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| 2007-05-03 |
hackbard | fixed sign |
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| 2007-04-27 |
hackbard | add another way of calculating tersoff + small moldyn... |
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| 2007-03-14 |
hackbard | improved log/report subsystem, playing around w/ pressu... |
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| 2007-03-07 |
hackbard | tersoff MAYBE fixed now! |
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| 2007-03-05 |
hackbard | added potential header files |
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| 2007-03-05 |
hackbard | new structure (skipped 2 inlines) same code! |
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| 2007-03-05 |
hackbard | new src file layout (warning: doesnt compile by now!) |
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| 2007-01-31 |
hackbard | create_lattice fixes, still virial probs ... |
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| 2007-01-26 |
hackbard | pt scaling tests, though pressure estimation still... |
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| 2007-01-25 |
hackbard | nur foo ... |
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| 2007-01-24 |
hackbard | still pressure (+ fixes with cubic lattce and ho potent... |
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| 2007-01-23 |
hackbard | added report system, still messing around with virial... |
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| 2007-01-17 |
hackbard | ... |
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| 2007-01-15 |
hackbard | cleaning + set hook function |
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| 2007-01-12 |
hackbard | still full of bugs ... |
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| 2006-12-28 |
hackbard | bugfix dg of dV_ji,jk |
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| 2006-12-18 |
hackbard | foo |
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| 2006-12-17 |
hackbard | testing foo |
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| 2006-12-15 |
hackbard | pot hopefully ok, doing timestep tests for 450C now ... |
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| 2006-12-15 |
hackbard | actually just bullshit ... (added unique tag -> maybe... |
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| 2006-12-14 |
hackbard | just foo |
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| 2006-12-14 |
hackbard | sync file added |
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| 2006-12-14 |
hackbard | safety ci |
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| 2006-12-14 |
hackbard | init in moldyn now |
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| 2006-12-14 |
hackbard | new linked list system, still a pain inthe ... |
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| 2006-12-13 |
hackbard | basic p control added, virial still needed! |
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| 2006-12-13 |
hackbard | safety checkin |
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| 2006-12-12 |
hackbard | check_per_bound, comparing real numbers <- problem... |
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| 2006-12-12 |
hackbard | fixed 2bp, todo: adjust create lattice, then go for 3bp |
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| 2006-12-12 |
hackbard | safety checkin |
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| 2006-12-11 |
hackbard | scaling to fs, angstrom, amu done, probs with velocity... |
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| 2006-12-11 |
hackbard | compiler probs ?!? bc check ... (working with gcc-3.4) |
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| 2006-12-11 |
hackbard | bc check probs |
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| 2006-12-11 |
hackbard | security checkin |
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| 2006-12-10 |
hackbard | mods to corect 3bp derivative, still segfaulting ... |
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| 2006-12-10 |
hackbard | nearly finished 3bp tersoff routine (2bp post needs... |
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| 2006-12-08 |
hackbard | dist vectors changed, lj and ho forces adjusted, tersof... |
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| 2006-12-07 |
hackbard | more tersoff changes, still a mess! |
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| 2006-12-06 |
hackbard | need sleep, continue debugging soon! |
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| 2006-12-05 |
hackbard | func2b is now again real func2b ... still -> nan! :/ |
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| 2006-12-05 |
hackbard | some bugfixes ... com'on |
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| 2006-12-05 |
hackbard | moved functions to header file and made them static... |
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| 2006-12-04 |
hackbard | no segfaulst anymore BUT take care, definetly calculati... |
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| 2006-12-04 |
hackbard | added 2bp post function .. this is getting sick! |
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| 2006-12-03 |
hackbard | tests ... |
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| 2006-12-01 |
hackbard | ready for tersoff 3bp debugging |
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| 2006-11-30 |
hackbard | vel scaling issues, tersoff still segfaulting! |
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| 2006-11-30 |
hackbard | testing |
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| 2006-11-30 |
hackbard | neighbourk fix |
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| 2006-11-30 |
hackbard | into the tersoff potential |
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| 2006-11-30 |
hackbard | vel scaling fixed/changed |
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| 2006-11-30 |
hackbard | testing |
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| 2006-11-29 |
hackbard | fixed create_lattice routine |
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| 2006-11-29 |
hackbard | more foo |
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| 2006-11-29 |
hackbard | more updates -> testing |
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| 2006-11-29 |
hackbard | security ci |
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| 2006-11-29 |
hackbard | test |
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| 2006-11-28 |
hackbard | well, no more segfaults -> now its getting hard to... |
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| 2006-11-28 |
hackbard | moldyn compiles now .... now go to example sic code! |
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| 2006-11-28 |
hackbard | still: moldyn.c:1236: error: parse error at end of... |
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| 2006-11-28 |
hackbard | added sic example code |
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| 2006-11-28 |
hackbard | more updates, now get the code running .... :/ |
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