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History Graph
Commit | Author | Details | Committed | ||||
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29e60fa53a81 | Sebastian Hütter | Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros | Jun 13 2017 | ||||
11751521e788 | Axel Kohlmeyer | remove dead code | Jun 13 2017 | ||||
7a05d87f7c47 | Axel Kohlmeyer | update USER-TALLY examples | Jun 13 2017 | ||||
b01143102ddc | Axel Kohlmeyer | refactoring of USER-TALLY computes to handle sparse and hybrid systems | Jun 13 2017 | ||||
e530ba46f410 | Axel Kohlmeyer | cleanup and bugfix for compute heat/flux/tally | Jun 13 2017 | ||||
420db4459656 | Axel Kohlmeyer | print incompatible pair style warnings in USER-TALLY only on MPI rank 0 | Jun 13 2017 | ||||
cfeb9b5ba544 | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 12 2017 | ||||
0c805d0b70ed | Axel Kohlmeyer | correctly skip over point particles and point dipoles when counting extendend… | Jun 12 2017 | ||||
6b289b07942d | Axel Kohlmeyer | change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0… | Jun 12 2017 | ||||
078f2a0a47f4 | Sebastian Hütter | Convert/Reindex phir* arrays | Jun 12 2017 | ||||
bdd908c30380 | Axel Kohlmeyer | update documentation for USER-MEAMC package and pair style meam/c | Jun 12 2017 | ||||
b45a95107d95 | Axel Kohlmeyer | remove ambiguous access conflict to fm_exp() in pair style agni/omp after… | Jun 12 2017 | ||||
9f852f5f5863 | Sebastian Hütter | Improve C++-ness, eliminate some macros | Jun 11 2017 | ||||
fea28d802823 | Axel Kohlmeyer | ensure that allocatable_double_2d types are initialized | Jun 11 2017 | ||||
afed8bb97807 | Axel Kohlmeyer | make changes to pass compilation test | Jun 11 2017 | ||||
03c93b31d61a | Sebastian Hütter | Convert to C++, allow multiple instances | Jun 11 2017 | ||||
d3f31547f945 | Sebastian Hütter | Reformat code with clang-format (Mozilla style guide) | Jun 11 2017 | ||||
7c7468ffc218 | Sebastian Hütter | Change c->cpp for better integration with makefile | Jun 11 2017 | ||||
bab292b551ba | Sebastian Hütter | Create package USER-MEAMC | Jun 11 2017 | ||||
daa77176add6 | Axel Kohlmeyer | add restart support to fix deform. only "initial" data is restored and some… | Jun 10 2017 | ||||
8f18c284d312 | Axel Kohlmeyer | add crude check to print warning when using compute cnp/atom on multi-type… | Jun 10 2017 | ||||
06915162b069 | Axel Kohlmeyer | whitespace cleanup | Jun 10 2017 | ||||
a849f35dcdd3 | Axel Kohlmeyer | adjust compute cnp/atom to match the documentation. need to skip atoms not in… | Jun 10 2017 | ||||
4c69bbcf5c29 | Axel Kohlmeyer | apply rigid body check to displace_atoms command | Jun 10 2017 | ||||
dd44189d1ff3 | Axel Kohlmeyer | fix bug in compute orientorder/atom argument parsing | Jun 10 2017 | ||||
2f6bbcfbbcba | Axel Kohlmeyer | output detailed multi-thread performance data only with "timer full" | Jun 9 2017 | ||||
2686b7f830f8 | Axel Kohlmeyer | simplify compatibility check for fix reax/c/bonds with pair styles | Jun 9 2017 | ||||
d3a863e7af1c | Axel Kohlmeyer | when identifying molecules/clusters fall back to unfiltered coordinates for… | Jun 9 2017 | ||||
64e8000720ec | Axel Kohlmeyer | expand error message requiring a reax/c derived pair style | Jun 9 2017 | ||||
c160d0cd5eec | Axel Kohlmeyer | fix reax/c/species/omp doesn't is not needed anymore | Jun 9 2017 | ||||
9222278fb5fa | Axel Kohlmeyer | match reax/c pair style variants against prefix and not full name | Jun 9 2017 | ||||
bdf03757e686 | Lars Pastewka | MAINT: Simplified GPL headers. | Jun 8 2017 | ||||
c81bc108f9ae | Lars Pastewka | DOC: Updated dump_modify and dump netcdf documentation. | Jun 8 2017 | ||||
10d2e7c380cf | Lars Pastewka | MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output. | Jun 8 2017 | ||||
bd83c7c7f944 | Lars Pastewka | MAINT: Updated contact data and fixed typos. | Jun 8 2017 | ||||
d51cee1b821e | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | ||||
be476c9e1db2 | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | ||||
0ecdb998856b | Axel Kohlmeyer | fix uninitialized data access as reported by @martok in #174 | Jun 8 2017 | ||||
00ce15d043fa | Stan Moore | Remove tpls dir | Jun 8 2017 | ||||
5c1d17d1c031 | Stan Moore | Updating Kokkos lib to v2.03.05 | Jun 8 2017 | ||||
afd4f5b0a66c | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 7 2017 | ||||
31a734b03d62 | Axel Kohlmeyer | sbmask function should be flagged as const indicating no side effects | Jun 7 2017 | ||||
2e728972e21e | Axel Kohlmeyer | make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and… | Jun 7 2017 | ||||
36c8b26fef94 | Lars Pastewka | BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO | Jun 7 2017 | ||||
99ef36f44050 | Lars Pastewka | MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames… | Jun 7 2017 | ||||
a2edef7c9c3e | Axel Kohlmeyer | local variable fp in pair style eam/cd was shadowing class member. renamed… | Jun 7 2017 | ||||
1f9504c54622 | Axel Kohlmeyer | some more bookkeeping updates triggered by the lj/sf style removal | Jun 6 2017 | ||||
04ebd81ac5d0 | Axel Kohlmeyer | minor whitespace cleanup | Jun 6 2017 | ||||
5cb56796a22f | Axel Kohlmeyer | alias pair style lj/sf to lj/smooth/linear and remove/update related files | Jun 6 2017 | ||||
0c1b87c8cf67 | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 6 2017 | ||||
cd67eaa5f42a | Axel Kohlmeyer | update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files | Jun 6 2017 | ||||
18dee3f78ed2 | Stefan Paquay | Added Gaussian bump. Updated e-mail address. | Jun 6 2017 | ||||
13643e185c0b | Stefan Paquay | Merge branch 'USER-MANIFOLD-gaussian-bump' | Jun 6 2017 | ||||
06c8e95774cc | Emile Maras | corrected the fix_neb documentation | Jun 6 2017 | ||||
d437650c776f | Axel Kohlmeyer | make certain Domain::box_change is initialized before use | Jun 6 2017 | ||||
46c5cbae8f3a | Axel Kohlmeyer | update rigid fix documentation for added `reinit` keyword | Jun 6 2017 | ||||
deff6c666eaf | Axel Kohlmeyer | add flag "reinit" with args "yes" / "no" to fixes rigid & rigid/small | Jun 5 2017 | ||||
3a018363254a | Axel Kohlmeyer | simplify code for rigid body overlap checks | Jun 5 2017 | ||||
0034d2db35b1 | Axel Kohlmeyer | apply the rigid body checks to some more example codes | Jun 5 2017 | ||||
ed50bd225494 | Stan Moore | Removing unnecessary fences | Jun 5 2017 | ||||
90ca0852c798 | Axel Kohlmeyer | use "body" list via Fix::extract() to correctly identify atoms in bodies | Jun 5 2017 | ||||
968de8548c1a | Axel Kohlmeyer | apply test for overlap with rigid bodies to set and velocity command | Jun 5 2017 | ||||
95d6f05a764e | Axel Kohlmeyer | add 3 APIs to Modify for checking if atoms overlap with any rigid fixes | Jun 5 2017 | ||||
ff58ccac2870 | Axel Kohlmeyer | add clarification to impact of special bonds to manybody potentials | Jun 5 2017 | ||||
e03cc994673e | Emile Maras | made the command options more lammps standard style | Jun 2 2017 | ||||
f59ee5bd62c7 | Axel Kohlmeyer | enable support for dynamic groups in fix planeforce and fix lineforce | Jun 2 2017 | ||||
af5f19604cce | Axel Kohlmeyer | remove no longer correct sentence from set command docs | Jun 1 2017 | ||||
302599640791 | Axel Kohlmeyer | Merge branch 'master' into add-user-reaxc-omp | May 31 2017 | ||||
d2b65590392e | Stan Moore | Fixing issue in fix_qeq_reax | May 31 2017 | ||||
3c0cef992730 | Axel Kohlmeyer | Merge branch 'fix_domain_pointer' of https://github.com/andeplane/lammps into… | May 31 2017 | ||||
937cf0b996e5 | Markus Hoehnerbach | Bugfix: Kronecker term ignored in spline forces. | May 31 2017 | ||||
f57f1efdff0c | Anders Hafreager | Setting lattice to NULL before creating | May 31 2017 | ||||
2b3c124e61d7 | Axel Kohlmeyer | add example input for compute cnp/atom | May 31 2017 | ||||
85e917ae5200 | Axel Kohlmeyer | integrate compute cnp/atom contributed by Paulo Branicio (USC) | May 31 2017 | ||||
0be2cd3d432d | Axel Kohlmeyer | fix bug reported on lammps-users, when not using the first molecule template | May 31 2017 | ||||
066123007cd9 | Axel Kohlmeyer | avoid undesired negative forces for high particle velocities in granular models | May 31 2017 | ||||
167a51538e16 | Axel Kohlmeyer | support atom style variables for assigning image flags with the set command | May 31 2017 | ||||
5c6f63d8b4ca | Axel Kohlmeyer | Merge branch 'fix_adapt_doc_fix' of https://github.com/Pakketeretet2/lammps… | May 30 2017 | ||||
03ab8d0f48aa | Axel Kohlmeyer | major neighbor list style whitespace cleanup | May 30 2017 | ||||
75b567a45762 | Axel Kohlmeyer | add "atomonly" optimized neighbor list build styles to USER-OMP | May 30 2017 | ||||
cace3e3530cb | Stefan Paquay | Added missing :pre to doc/src/fix_adapt.txt | May 30 2017 | ||||
286d4f2743f8 | sjplimp/GitHub | Merge pull request #506 from lammps/snap | May 30 2017 | ||||
952b18fc0284 | sjplimp/GitHub | Merge pull request #494 from rbberger/small_updates | May 30 2017 | ||||
816fa934292c | sjplimp/GitHub | Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix | May 30 2017 | ||||
f4f975edd608 | sjplimp/GitHub | Merge pull request #495 from akohlmey/doc-fixes | May 30 2017 | ||||
cff4e4a83744 | sjplimp/GitHub | Merge pull request #468 from andeplane/gcmc_fix_nlocal | May 30 2017 | ||||
32db4660bd37 | sjplimp/GitHub | Merge pull request #460 from andeplane/gcmc_fix | May 30 2017 | ||||
22fdb1fc1407 | Steve Plimpton | SNAP changes by Aidan | May 30 2017 | ||||
412cb8f089bb | Axel Kohlmeyer | avoid hang in fix reax/c/species when multiple atoms have the exact same x… | May 30 2017 | ||||
092806ad4fe1 | Axel Kohlmeyer | no need for special whitespace handling in library interface | May 30 2017 | ||||
4ae314731d99 | Axel Kohlmeyer | must not use strtok() in library function as it is not re-entrant and may be… | May 30 2017 | ||||
4b8d2e829c24 | Axel Kohlmeyer | triclinic member variable is referenced in destructor and thus must be… | May 30 2017 | ||||
d93938f7e17f | Axel Kohlmeyer | displace_atom rotate needs to operate on unwrapped coordinates with image flags… | May 29 2017 | ||||
c904cfb8bc5f | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | ||||
32c87f313180 | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | ||||
ba0ddea5e1ff | Anders Hafreager | Using correct ndegree instead of nnn | May 29 2017 | ||||
c0339120d2a5 | Axel Kohlmeyer | add missing neighbor list class definitions to USER-OMP | May 27 2017 | ||||
5a23d2d1da75 | Axel Kohlmeyer | fix bug in computing mixed EAM potentials introduced by TI modifications | May 27 2017 | ||||
de446ace2fec | Axel Kohlmeyer | Merge branch 'user-manifold-doc-fix' of https://github.com/Pakketeretet2/lammps… | May 27 2017 | ||||
2055110e05d0 | Stefan Paquay | Fixed typo in dox. | May 26 2017 |
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