- Jan 06, 2018
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Axel Kohlmeyer authored
This reverts commit 4a3a6b44. As it turns out, when using the LAMMPS python wrapper from inside code using the PYTHON package, the library symbols *are* needed. Thanks for Richard Berger (@rbberger) for pointing this out.
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Axel Kohlmeyer authored
make python functions examples more complete by adding exception handling and initializing variables
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jan 05, 2018
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
Merge branch 'fix_property_atom_doc_update' of https://github.com/Pakketeretet2/lammps into collected-bugfixes-and-updates this closes PR #755
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- Jan 04, 2018
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Axel Kohlmeyer authored
avoid that occasional neighbor lists requested from commands linger around for too long and thus cause segementation faults
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- Dec 25, 2017
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Stefan Paquay authored
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Stefan Paquay authored
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- Dec 24, 2017
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Axel Kohlmeyer authored
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- Dec 19, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Dec 13, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
NEB was not working fine when using multiple proc per replica and the keywords last/efirst or last/efirst/middle I have corrected this in the enclosed fix_neb.cpp I also slightly modified the nudging for this free end so that it would be applied only when the target energy is larger than the energy. Anyway if the target energy is lower than the energy, the replica should relax toward the target energy without adding any nudging. I also modified the documentation according to this change.
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Axel Kohlmeyer authored
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- Dec 08, 2017
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abbatux authored
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- Dec 07, 2017
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Steve Plimpton authored
Fix compile error in pair_yukawa_kokkos
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Stan Moore authored
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Stan Moore authored
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Steve Plimpton authored
PyLammps bugfix to support custom thermo output with vector element addressing
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Steve Plimpton authored
Reduce Kokkos compile dependencies
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Steve Plimpton authored
Improve ReaxFF
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Steve Plimpton authored
Collected bugfixes and small updates for next patch
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Steve Plimpton authored
Add ExTeP pair style
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Steve Plimpton authored
Added a KOKKOS-enabled Yukawa pair style.
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Steve Plimpton authored
new example scripts for fix gcmc
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- Dec 05, 2017
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Stan Moore authored
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Jaap Kroes authored
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- Dec 04, 2017
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Stefan Paquay authored
Add pair_yukawa_kokkos to Install.sh and minor cleanup. These changes look fine. Sorry for the tabs, I must have forgotten about those.
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Stan Moore authored
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Stan Moore authored
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Axel Kohlmeyer authored
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- Dec 01, 2017
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Stan Moore authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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