| 2008-01-24 |
hackbard | added pair correlation calc code
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commit | commitdiff | tree |
| 2008-01-15 |
hackbard | adding pair correlation function
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commit | commitdiff | tree |
| 2007-11-13 |
hackbard | isecurity checkin .. .we have the diffs anyways!
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commit | commitdiff | tree |
| 2007-10-10 |
hackbard | more interstitial testing, added bond visualization
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commit | commitdiff | tree |
| 2007-10-09 |
hackbard | incorporated visual functions to moldyn api
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commit | commitdiff | tree |
| 2007-10-04 |
hackbard | added del_atom function
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commit | commitdiff | tree |
| 2007-10-04 |
hackbard | auto read atom count
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | more defines, current sic.c for calculationg interstitial...
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | changed default resolution
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | changed signes -> more intuitive!
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | energy_scale bug + log count bug fixed
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commit | commitdiff | tree |
| 2007-10-02 |
hackbard | 3 methods of calculating interstitial formation energies
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | Makefile: clean everything, moldyn: add time info
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | added some definitions to make the testing app sic...
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | corrected save file open call
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | corrected include
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | some initial foo checkin of posic (posic reimplemantation)
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | examples/hints added
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | new Makefile
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commit | commitdiff | tree |
| 2007-09-10 |
hackbard | terrible mistake! adjusted cutoff for SiC
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commit | commitdiff | tree |
| 2007-09-07 |
hackbard | added povconv tool to convert fron moldyn to parcs...
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commit | commitdiff | tree |
| 2007-08-17 |
hackbard | initial checkin for config.default (prepare new md...
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commit | commitdiff | tree |
| 2007-08-16 |
hackbard | added very simple delta e calc script
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commit | commitdiff | tree |
| 2007-08-16 |
hackbard | test without float-store compiler option
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commit | commitdiff | tree |
| 2007-08-14 |
hackbard | manual boundaries
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commit | commitdiff | tree |
| 2007-08-13 |
hackbard | visualization stuff
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commit | commitdiff | tree |
| 2007-08-02 |
hackbard | sualization mods + adabtions
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commit | commitdiff | tree |
| 2007-07-25 |
hackbard | changes to visualization, not finished by now!
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commit | commitdiff | tree |
| 2007-07-23 |
hackbard | added postproc stuff, sic mods (today i was a lazy...
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commit | commitdiff | tree |
| 2007-07-19 |
hackbard | small mods to support site energies and kinetic energies...
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commit | commitdiff | tree |
| 2007-07-17 |
hackbard | prepared another way of carbon injection
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commit | commitdiff | tree |
| 2007-07-12 |
hackbard | runtime schedule adding and injection of c atoms
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commit | commitdiff | tree |
| 2007-07-12 |
hackbard | runtime schedule adding => hooks must be executed even...
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commit | commitdiff | tree |
| 2007-07-12 |
hackbard | 's/for/while/' <- runtime schedule adding possible now
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commit | commitdiff | tree |
| 2007-07-11 |
hackbard | average calc moved, more fscking virial testing
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commit | commitdiff | tree |
| 2007-07-10 |
hackbard | safety checkin, gergo here!
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commit | commitdiff | tree |
| 2007-07-06 |
hackbard | some fixes
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commit | commitdiff | tree |
| 2007-07-05 |
hackbard | added fluctuation calc code
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commit | commitdiff | tree |
| 2007-07-03 |
hackbard | changed energy fluctuation calc and heat cap calc
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commit | commitdiff | tree |
| 2007-06-29 |
hackbard | still playing around with heat capacity ...
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commit | commitdiff | tree |
| 2007-06-28 |
hackbard | corrected random fd close
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commit | commitdiff | tree |
| 2007-06-27 |
hackbard | post proc stand alone tool
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commit | commitdiff | tree |
| 2007-06-27 |
hackbard | added post proc stuff
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commit | commitdiff | tree |
| 2007-06-27 |
hackbard | added still buggy post processing functions
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commit | commitdiff | tree |
| 2007-05-30 |
hackbard | albe force calc bug fixed, sic mods, mean virial
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commit | commitdiff | tree |
| 2007-05-22 |
hackbard | added albe potential (still wrong energy!)
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commit | commitdiff | tree |
| 2007-05-18 |
hackbard | first sic tests
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commit | commitdiff | tree |
| 2007-05-03 |
hackbard | put repulsive part to 3bp/j2 function
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commit | commitdiff | tree |
| 2007-05-03 |
hackbard | fixed sign
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commit | commitdiff | tree |
| 2007-04-27 |
hackbard | add another way of calculating tersoff + small moldyn...
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commit | commitdiff | tree |
| 2007-03-14 |
hackbard | improved log/report subsystem, playing around w/ pressure...
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commit | commitdiff | tree |
| 2007-03-07 |
hackbard | tersoff MAYBE fixed now!
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commit | commitdiff | tree |
| 2007-03-05 |
hackbard | added potential header files
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commit | commitdiff | tree |
| 2007-03-05 |
hackbard | new structure (skipped 2 inlines) same code!
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commit | commitdiff | tree |
| 2007-03-05 |
hackbard | new src file layout (warning: doesnt compile by now!)
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commit | commitdiff | tree |
| 2007-01-31 |
hackbard | create_lattice fixes, still virial probs ...
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commit | commitdiff | tree |
| 2007-01-26 |
hackbard | pt scaling tests, though pressure estimation still...
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commit | commitdiff | tree |
| 2007-01-25 |
hackbard | nur foo ...
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commit | commitdiff | tree |
| 2007-01-24 |
hackbard | still pressure (+ fixes with cubic lattce and ho potential...
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commit | commitdiff | tree |
| 2007-01-23 |
hackbard | added report system, still messing around with virial...
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commit | commitdiff | tree |
| 2007-01-17 |
hackbard | ...
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commit | commitdiff | tree |
| 2007-01-15 |
hackbard | cleaning + set hook function
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commit | commitdiff | tree |
| 2007-01-12 |
hackbard | still full of bugs ...
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commit | commitdiff | tree |
| 2006-12-28 |
hackbard | bugfix dg of dV_ji,jk
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commit | commitdiff | tree |
| 2006-12-18 |
hackbard | foo
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commit | commitdiff | tree |
| 2006-12-17 |
hackbard | testing foo
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commit | commitdiff | tree |
| 2006-12-15 |
hackbard | pot hopefully ok, doing timestep tests for 450C now ...
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commit | commitdiff | tree |
| 2006-12-15 |
hackbard | actually just bullshit ... (added unique tag -> maybe...
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commit | commitdiff | tree |
| 2006-12-14 |
hackbard | just foo
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commit | commitdiff | tree |
| 2006-12-14 |
hackbard | sync file added
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commit | commitdiff | tree |
| 2006-12-14 |
hackbard | safety ci
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commit | commitdiff | tree |
| 2006-12-14 |
hackbard | init in moldyn now
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commit | commitdiff | tree |
| 2006-12-14 |
hackbard | new linked list system, still a pain inthe ...
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commit | commitdiff | tree |
| 2006-12-13 |
hackbard | basic p control added, virial still needed!
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commit | commitdiff | tree |
| 2006-12-13 |
hackbard | safety checkin
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commit | commitdiff | tree |
| 2006-12-12 |
hackbard | check_per_bound, comparing real numbers <- problem...
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commit | commitdiff | tree |
| 2006-12-12 |
hackbard | fixed 2bp, todo: adjust create lattice, then go for 3bp
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commit | commitdiff | tree |
| 2006-12-12 |
hackbard | safety checkin
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commit | commitdiff | tree |
| 2006-12-11 |
hackbard | scaling to fs, angstrom, amu done, probs with velocity...
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commit | commitdiff | tree |
| 2006-12-11 |
hackbard | compiler probs ?!? bc check ... (working with gcc-3.4)
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commit | commitdiff | tree |
| 2006-12-11 |
hackbard | bc check probs
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commit | commitdiff | tree |
| 2006-12-11 |
hackbard | security checkin
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commit | commitdiff | tree |
| 2006-12-10 |
hackbard | mods to corect 3bp derivative, still segfaulting ...
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commit | commitdiff | tree |
| 2006-12-10 |
hackbard | nearly finished 3bp tersoff routine (2bp post needs...
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commit | commitdiff | tree |
| 2006-12-08 |
hackbard | dist vectors changed, lj and ho forces adjusted, tersoff...
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commit | commitdiff | tree |
| 2006-12-07 |
hackbard | more tersoff changes, still a mess!
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commit | commitdiff | tree |
| 2006-12-06 |
hackbard | need sleep, continue debugging soon!
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commit | commitdiff | tree |
| 2006-12-05 |
hackbard | func2b is now again real func2b ... still -> nan! :/
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commit | commitdiff | tree |
| 2006-12-05 |
hackbard | some bugfixes ... com'on
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commit | commitdiff | tree |
| 2006-12-05 |
hackbard | moved functions to header file and made them static...
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commit | commitdiff | tree |
| 2006-12-04 |
hackbard | no segfaulst anymore BUT take care, definetly calculating...
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commit | commitdiff | tree |
| 2006-12-04 |
hackbard | added 2bp post function .. this is getting sick!
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commit | commitdiff | tree |
| 2006-12-03 |
hackbard | tests ...
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commit | commitdiff | tree |
| 2006-12-01 |
hackbard | ready for tersoff 3bp debugging
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commit | commitdiff | tree |
| 2006-11-30 |
hackbard | vel scaling issues, tersoff still segfaulting!
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commit | commitdiff | tree |
| 2006-11-30 |
hackbard | testing
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commit | commitdiff | tree |
| 2006-11-30 |
hackbard | neighbourk fix
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commit | commitdiff | tree |
| 2006-11-30 |
hackbard | into the tersoff potential
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commit | commitdiff | tree |
| 2006-11-30 |
hackbard | vel scaling fixed/changed
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commit | commitdiff | tree |
| 2006-11-30 |
hackbard | testing
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commit | commitdiff | tree |
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