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c7900cee55
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partial2 is never initialized changing code to be like ewald/dipole instead
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2019-10-28 09:06:03 -04:00 |
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22288e06b7
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Merge branch 'master' into fix-compiler-warnings
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2019-10-25 14:07:50 -04:00 |
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fb37c6eb17
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reorder initialization to match definition
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2019-10-19 11:45:45 -04:00 |
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fe20490891
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more use of utils::sfread()
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2019-10-17 17:06:12 -04:00 |
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68adc56e93
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Merge branch 'master' into fix-compiler-warnings
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2019-10-17 06:03:59 -04:00 |
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6b197057ed
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one more line of dead code
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2019-10-14 16:52:03 +02:00 |
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31aa68db31
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remove unused variables and reduce unused parameter warnings
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2019-10-14 16:42:21 +02:00 |
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4fca2f1f1d
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fix "implicit fallthrough" warnings
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2019-10-14 16:41:12 +02:00 |
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be01cfffa3
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fix typo and port find_M() code to USER-OMP version
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2019-10-14 07:53:24 -04:00 |
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94b80f9ac6
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correct pppm/tip4p to give correct forces with tip4p with triclinic cells
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2019-10-13 17:47:09 -04:00 |
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7f037b6c30
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some more whitespace cleanup
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2019-09-17 12:05:04 -04:00 |
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a50d57bceb
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Merge branch 'master' into improve-include-consistency
# Conflicts:
# src/utils.cpp
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2019-07-19 17:57:58 -04:00 |
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06275b03c0
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refactor FFT handling in CMake module for KSPACE.
This also improves the FFT info output in the PPPM styles
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2019-07-17 15:46:39 -04:00 |
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a1f0c0079d
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some cleanup for missed steps in previous change sets
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2019-07-12 16:37:01 -04:00 |
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31e19e0824
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complete cleaning includes in some more packages
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2019-07-08 16:45:21 -04:00 |
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03418be645
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minor tweaks to already processed files
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2019-07-08 16:22:55 -04:00 |
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61ed3b65b7
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clean up includes in KSPACE package
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2019-07-06 10:20:13 -04:00 |
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6cf3bb3e4e
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recover compilation of KSPACE package
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2019-07-03 21:56:29 -04:00 |
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5b3a15bd94
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putting implementation header first in package folder sources
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2019-07-03 19:58:25 -04:00 |
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42c31227d9
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continuing to clean up include file lists
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2019-07-01 15:59:16 -04:00 |
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2c0a66b7f8
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increase buffer size of fix tune/kspace. header cleanup. remove use of iostreams
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2019-06-27 20:50:25 -04:00 |
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7a33d1e328
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Code cleanup
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2019-06-12 11:36:42 -06:00 |
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ed7c09ac81
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Add missing character
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2019-05-21 10:30:33 -06:00 |
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2fbc4f504d
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Per-atom virial is not yet supported with pppm/dipole
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2019-05-21 10:16:13 -06:00 |
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fbb78e7b78
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Commit JT 051719
- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
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2019-05-17 15:04:14 -06:00 |
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fd168068a1
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Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/SPIN/fix_nve_spin.h
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2019-05-14 17:41:58 -06:00 |
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8102fdcf24
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make sure r3inv is initialized when lj and coul cutoff are different
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2019-04-27 14:51:37 -04:00 |
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5d9e85d840
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make sure r6inv is initialized and not computed multiple times
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2019-04-27 14:43:13 -04:00 |
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cb6b498127
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Commit JT 042219
- change ntot -> nlocal
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2019-04-22 14:43:01 -06:00 |
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a696b26301
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Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
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2019-04-19 15:02:25 -06:00 |
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ab5c3b0386
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protect against possible buffer overflow
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2019-04-04 16:51:37 -04:00 |
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2f20581b29
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Merge pull request #1374 from akohlmey/collected-small-fixes
Collected small changes for the next patch release
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2019-03-25 13:15:45 -04:00 |
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b975d59d9f
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make use of copymode flag in pair style destructors consistent
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2019-03-22 05:15:02 -04:00 |
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985fc86aa3
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use ev_init for kspace
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2019-03-13 17:55:30 +01:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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7a2d326103
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Commit JT 010819
- commit before co
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2019-01-08 09:19:49 -07:00 |
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0165f18d59
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Merge pull request #1241 from akohlmey/collected-small-fixes
Collected small changes and updates for stable release
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2018-12-07 11:28:26 -05:00 |
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1c795a6be3
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remove trailing blanks
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2018-12-01 21:38:22 -05:00 |
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c69fc90588
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detect more incompatible setups for fix tune/kspace, and document
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2018-12-01 02:48:22 -05:00 |
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4c021dad37
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port spell fixes to source code
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2018-11-20 00:09:11 -05:00 |
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b34dac41c2
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port documentation spelling fixes to comments or strings in source code.
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2018-11-19 16:15:24 -05:00 |
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ddd5e61254
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Commit JT 111418
- removed muk table (size kmax3d, mem fault)
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2018-11-14 09:46:16 -07:00 |
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9727fdc473
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Commit JT 110818
- correct bug (match ewald/disp results for vir)
- started correct mag. part
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2018-11-08 16:17:43 -07:00 |
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2f52eee6bf
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kspace refactor compiles for KSPACE and USER-OMP
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2018-10-19 15:11:37 -04:00 |
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9090fd0255
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propagate the kspace change to a the first few kspace styles
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2018-10-18 16:31:17 -04:00 |
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d5fe8857cc
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Commit JT 100518
- correction torque ewald_dipole
- idem ewald_dipole_spin to check
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2018-10-05 14:01:29 -06:00 |
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a745a0aed0
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Commit JT 100318
- correction forces ewald_dipole
- correction mag. dipolar energy
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2018-10-03 10:23:58 -06:00 |
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19aaf294e5
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Commit JT 092718
- renamed pair/spin/long functions
- started to work on debugging ewald_dipole (force errors)
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2018-09-27 10:46:52 -06:00 |
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6b4303c405
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Commit2 JT 092418
- initialized g_ewald before Newton solver
- mu2 is now adim in ewald_dipole_spin
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2018-09-24 16:40:59 -06:00 |
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53a779067e
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Commit JT 092418
- ewald_dipole_spin added
- accuracy problem (with eval of gewald and Newton solver)
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2018-09-24 10:59:17 -06:00 |
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