| 2008-07-24 |
hackbard | new albe potential + new force calc routine (old potent... |
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| 2008-07-10 |
hackbard | adapted to play around with new albe implementation |
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| 2008-05-28 |
hackbard | added 2b bond check for tersoff |
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| 2008-05-13 |
hackbard | implemented continue featue + skipped d calc in bond_an... |
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| 2008-05-09 |
hackbard | more precise print for t and p scaling |
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| 2008-05-05 |
hackbard | search bonds using infrastructure now, new visual atoms... |
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| 2008-04-29 |
hackbard | unstable but might run ... |
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| 2008-04-29 |
hackbard | safety checkin before mensa |
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| 2008-04-29 |
hackbard | fixed compile errors, no testing yet! |
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| 2008-04-28 |
hackbard | safety checkin |
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| 2008-04-25 |
hackbard | mdrun iinit. untested + not working by now! |
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| 2008-04-16 |
hackbard | adapted all potential to new scheme + necessary mods... |
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| 2008-04-15 |
hackbard | fixed bond analyze, introduced more comfortable set... |
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| 2008-04-09 |
hackbard | introduce a 2body bond function with callback, modified... |
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| 2008-04-05 |
hackbard | implemented basic p ctrl stuff + video with 13 fps |
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| 2008-02-18 |
hackbard | finished diffusion code |
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| 2008-02-17 |
hackbard | added normalization to pair correlation calc |
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| 2008-02-17 |
hackbard | start of diffusion calc function |
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| 2008-02-12 |
hackbard | extended debugging, implemented fixed position attribute |
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| 2008-02-11 |
hackbard | pair corr calc atom data offset correction |
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| 2008-02-08 |
hackbard | fixed missing init for new atoms (especially force... |
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| 2008-02-06 |
hackbard | increased relaxation steps + introduced average reset... |
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| 2008-02-06 |
hackbard | float-store bugfix (unstatisfying!) + slightly new... |
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| 2008-02-01 |
hackbard | some changes (still invalid pointer freed!) |
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| 2008-01-31 |
hackbard | added static lists (but: glibc double free prob (for... |
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| 2008-01-24 |
hackbard | added pair correlation calc code |
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| 2008-01-15 |
hackbard | adding pair correlation function |
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| 2007-11-13 |
hackbard | isecurity checkin .. .we have the diffs anyways! |
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| 2007-10-10 |
hackbard | more interstitial testing, added bond visualization |
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| 2007-10-09 |
hackbard | incorporated visual functions to moldyn api |
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| 2007-10-04 |
hackbard | added del_atom function |
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| 2007-10-02 |
hackbard | energy_scale bug + log count bug fixed |
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| 2007-09-10 |
hackbard | Makefile: clean everything, moldyn: add time info |
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| 2007-09-10 |
hackbard | corrected save file open call |
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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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| 2007-07-12 |
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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| 2007-07-05 |
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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| 2007-06-27 |
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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| 2007-05-18 |
hackbard | first sic tests |
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| 2007-05-03 |
hackbard | put repulsive part to 3bp/j2 function |
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| 2007-04-27 |
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 | 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 | safety ci |
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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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| 2006-12-04 |
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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