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45fa3a0ebd
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add write_data support for class2 dihedrals
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2013-07-12 12:06:12 +02:00 |
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185666821f
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include ethane test for class 1 force field
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2013-07-12 11:35:00 +02:00 |
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0cbd052c81
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support more types of comparison.
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2013-07-12 11:34:40 +02:00 |
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a520446090
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update reference data for shifted boxes
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2013-07-12 09:29:45 +02:00 |
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454636a783
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add support for dihedrals and impropers and more class2 coeff sections
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2013-07-12 09:28:57 +02:00 |
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444749a7c3
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include support for MKL
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2013-07-12 09:28:18 +02:00 |
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245f3d4a1e
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update readme
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2013-07-12 08:32:32 +02:00 |
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4f7adaca2c
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add flag to make recentering optional
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2013-07-12 07:33:22 +02:00 |
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0db8b7e216
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clean up box handling by using a separate storage for LAMMPS data
shift box to be around the geometric center of the coordinates
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2013-07-12 01:07:38 +02:00 |
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af632edbf7
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rename class2 reference files, too
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2013-07-12 00:06:15 +02:00 |
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cf32334157
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fix typos
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2013-07-11 23:57:49 +02:00 |
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503bf92a95
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split class two tests into two variants 2a and 2b with pcff and compass
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2013-07-11 23:56:21 +02:00 |
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1adad55790
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fix longstanding improper/OOP bug in msi2lmp
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2013-07-11 23:53:23 +02:00 |
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8757924908
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update reference data files with corrected versions
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2013-07-11 21:41:24 +02:00 |
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16fb07bee8
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enable recently added write data support
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2013-07-11 21:40:00 +02:00 |
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7d9e834df1
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update reference data files to corrected versions
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2013-07-11 21:34:07 +02:00 |
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90e7be08f4
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add more support for write_data to lj pair styles
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2013-07-11 21:30:54 +02:00 |
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894cd7edb0
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count tests and errors and report both
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2013-07-11 21:05:42 +02:00 |
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4de9ded009
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next test example: one hydrogen and one water
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2013-07-11 20:59:48 +02:00 |
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7d6b934ac8
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add write_data support
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2013-07-11 20:58:49 +02:00 |
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a47b170267
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add second test example: water
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2013-07-11 20:33:50 +02:00 |
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583b59c0a1
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add support for angles
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2013-07-11 20:33:01 +02:00 |
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c2bcf79762
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fix typo
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2013-07-11 20:26:54 +02:00 |
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e99ae55b69
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add new regression test suite for msi2lmp and one pair of tests
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2013-07-11 19:47:50 +02:00 |
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4d937a0e31
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remove support for older versions of LAMMPS
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2013-07-10 14:31:57 +02:00 |
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2375bf2da5
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we cannot have hyphens in varible names. ugh.
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2013-07-09 16:15:10 +02:00 |
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90560d2234
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another try to fix this annoying pruning thing.
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2013-07-09 16:00:59 +02:00 |
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62d8484b85
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differentiate between subpackages when pruning
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2013-07-09 15:53:08 +02:00 |
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8a2c6dbcd5
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exclude "latest" entries from repomd
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2013-07-09 14:50:19 +02:00 |
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7eb24e316d
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include date selection logic from rpm sync script
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2013-07-09 14:32:53 +02:00 |
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010ea8f925
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fix typo in sync script
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2013-07-09 14:31:49 +02:00 |
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d7fedb825e
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fix build issue with msi2lmp potentials
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2013-07-09 13:47:29 +02:00 |
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5984a30089
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improve file delete logic
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2013-07-09 13:41:58 +02:00 |
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7c9745d49d
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Merge remote branch 'lammps-ro/master' into lammps-icms
Resolved Conflicts:
doc/Manual.txt
src/MANYBODY/pair_airebo.cpp
src/MANYBODY/pair_comb.cpp
src/MANYBODY/pair_lcbop.cpp
src/USER-OMP/neighbor_omp.h
src/fix_shear_history.cpp
src/my_page.h
src/neigh_list.cpp
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2013-07-09 12:53:19 +02:00 |
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b249ce65f6
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add thread timers to MSM /omp styles
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2013-07-09 09:20:39 +02:00 |
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89efd487b1
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Merge branch 'mypage' into lammps-icms
Resolved Conflicts:
src/USER-OMP/neighbor_omp.h
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2013-07-09 08:42:50 +02:00 |
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1d41a10728
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remove the old-fashioned fallback mode. tweak timing output format.
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2013-07-08 23:51:29 +02:00 |
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f1e9f799b0
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add timer support for kspace styles
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2013-07-08 23:11:31 +02:00 |
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e59d4f6730
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10232 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-08 20:12:31 +00:00 |
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156e5941b4
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10231 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-08 20:12:30 +00:00 |
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60d49a7aad
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10230 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-08 20:10:50 +00:00 |
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0b8e46c7e3
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10229 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-08 19:36:22 +00:00 |
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3f77fae0b2
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add per thread timing for bonded interactions
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2013-07-08 20:49:54 +02:00 |
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f6ac56bfa0
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add per thread timer calls to pair styles
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2013-07-08 20:34:26 +02:00 |
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f188305cd9
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include neighbor list per thread timing
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2013-07-08 20:06:48 +02:00 |
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616bfc3894
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make per thread summare ordered similar to MPI output
|
2013-07-08 20:06:34 +02:00 |
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632b105572
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stop using clock_gettime() since it seems to be horribly inconsistent
|
2013-07-08 20:06:09 +02:00 |
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40319752ad
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10227 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-08 15:34:11 +00:00 |
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b9366159e0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-08 15:33:30 +00:00 |
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b13ebf5889
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10224 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-07-08 14:45:35 +00:00 |
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