| 2008-08-18 |
hackbard | modified runmd scripts + added pressure debug line... |
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| 2008-08-18 |
hackbard | fixed virial (for albe pot) |
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| 2008-05-28 |
hackbard | fixed tersoff virial calc |
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| 2008-05-28 |
hackbard | added 2b bond check for tersoff |
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| 2008-05-16 |
hackbard | correction of fatal errors! |
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| 2008-05-13 |
hackbard | implemented continue featue + skipped d calc in bond_an... |
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| 2008-05-13 |
hackbard | new things to remember! |
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| 2008-05-09 |
hackbard | displace stage type added |
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| 2008-05-09 |
hackbard | more precise print for t and p scaling |
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| 2008-05-09 |
hackbard | added display atom data tool |
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| 2008-05-07 |
hackbard | remeber file .. wichtig |
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| 2008-05-07 |
hackbard | 1-6 |
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| 2008-05-05 |
hackbard | centre atoms for visualization |
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| 2008-05-05 |
hackbard | search bonds using infrastructure now, new visual atoms... |
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| 2008-05-05 |
hackbard | tool to search for bonds |
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| 2008-05-03 |
hackbard | added position insertion method + fixed positioning |
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| 2008-04-30 |
hackbard | added pse file |
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| 2008-04-30 |
hackbard | deleted printfs |
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| 2008-04-29 |
hackbard | stupid unit mistake prelax dp |
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| 2008-04-29 |
hackbard | more verbose insertion + d2 fix |
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| 2008-04-29 |
hackbard | avgrst fix + introduced px,py,pz into moldyn (for futur... |
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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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| 2008-04-03 |
hackbard | optimized force eval in k loop! |
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| 2008-02-19 |
hackbard | changed visualize script from angstrom to unit cell... |
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| 2008-02-18 |
hackbard | finished diffusion code |
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| 2008-02-18 |
hackbard | added diffusion code |
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| 2008-02-17 |
hackbard | changed state machine behaviour |
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| 2008-02-17 |
hackbard | added normalization to pair correlation calc |
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| 2008-02-17 |
hackbard | added 001 dumbbell config + user dfefined insertion... |
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| 2008-02-17 |
hackbard | mencoder mf options |
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| 2008-02-17 |
hackbard | start of diffusion calc function |
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| 2008-02-17 |
hackbard | new default camera position in run script |
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| 2008-02-17 |
hackbard | added run script for the rx200 cluster |
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| 2008-02-16 |
hackbard | fixed title name |
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| 2008-02-13 |
hackbard | rewritten state machine |
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| 2008-02-13 |
hackbard | no DEBUG by default |
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| 2008-02-13 |
hackbard | initial lattice control |
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| 2008-02-13 |
hackbard | added insertion type controled by config.h |
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| 2008-02-13 |
hackbard | added DATOM definition |
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| 2008-02-12 |
hackbard | more structured run script (concerning visualization) |
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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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| 2008-02-10 |
hackbard | enhanced visualize script to create single images |
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| 2008-02-10 |
hackbard | changes to pair correlation calc code |
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| 2008-02-10 |
hackbard | added $1 check - removed lots of files :( |
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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 | added (sample) configuration file |
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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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| 2007-10-04 |
hackbard | auto read atom count |
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| 2007-10-02 |
hackbard | more defines, current sic.c for calculationg interstiti... |
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| 2007-10-02 |
hackbard | changed default resolution |
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| 2007-10-02 |
hackbard | changed signes -> more intuitive! |
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| 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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