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1192845ad5
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avoid segmentation faults in universe/uloop variable increment
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2020-03-25 08:19:24 -04:00 |
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398c030925
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whitespace cleanup
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2020-03-25 06:52:37 -04:00 |
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3704d90efb
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Merge branch 'master' into collected-small-fixes
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2020-03-25 06:50:11 -04:00 |
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91c1ae8077
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Merge pull request #1962 from rbberger/small_fixes
Small fixes
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2020-03-25 06:47:28 -04:00 |
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5fa99cb072
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Comment cleanup
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2020-03-23 21:33:11 -06:00 |
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387c2d0507
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Cleaned up comment.
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2020-03-23 23:31:12 -04:00 |
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36095bbfdf
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Tweak comment
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2020-03-23 21:15:00 -06:00 |
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bcfc606efb
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SNAP optimizations, kernel fusion, large reduction of memory usage on the GPU, misc. performance optimizations.
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2020-03-23 13:20:56 -07:00 |
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6e1f18961c
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Convert characters to UTF-8
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2020-03-23 09:42:46 -04:00 |
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e1f01d3e65
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use consistent naming for c++11 style kspace thread
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2020-03-22 21:14:26 -04:00 |
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f560cd6dd5
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make certain, the molecular flag is always initialized
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2020-03-21 01:08:09 -04:00 |
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54c2381632
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Merge pull request #1947 from akohlmey/next_lammps_version
Step version string for next patch release
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2020-03-19 18:57:27 -04:00 |
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42cff9270c
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Merge branch 'master' into restart-consistency
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2020-03-19 05:32:45 -04:00 |
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b40bc3993d
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Merge branch 'master' into restart-consistency
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2020-03-19 00:54:04 -04:00 |
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1fd956a696
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fix bug when allocating and freeing newly added data structures
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2020-03-19 00:51:14 -04:00 |
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9825cd2569
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silence compiler warnings
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2020-03-19 00:50:30 -04:00 |
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f589cdb8c6
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Merge branch 'master' into collected-small-changes
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2020-03-19 00:29:08 -04:00 |
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17dd794514
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Merge pull request #1891 from charlessievers/fix_numerical_differentiation
New fix to compute properties by numerical differences
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2020-03-18 23:31:18 -04:00 |
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78a2f86235
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whitespace fixes
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2020-03-18 23:13:19 -04:00 |
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71582c99ca
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rearrange pointer variables to a more logical location, quell compiler warning and initialize all pointer
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2020-03-18 22:51:16 -04:00 |
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2714fad178
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Merge branch 'master' into collected-small-changes
# Conflicts:
# doc/src/Build_development.rst
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2020-03-18 20:59:16 -04:00 |
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164bf1b60e
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Merge pull request #1883 from evoyiatzis/master
Coulomb pair style with smeared out charges (coul/slater)
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2020-03-18 20:52:47 -04:00 |
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2b39c9968f
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Merge pull request #1913 from jrgissing/molecule_template_moleculeIDs
Molecule template: molecule-IDs and fragments
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2020-03-18 20:31:29 -04:00 |
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3e36acc533
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Merge branch 'master' into restart-consistency
# Conflicts:
# doc/src/fix_halt.rst
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2020-03-18 20:30:00 -04:00 |
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d1388b4ea8
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Merge pull request #1941 from e-kwsm/typo
Fix typos in comments and output.
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2020-03-18 20:24:06 -04:00 |
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b6ce32f651
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step version string for next patch release
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2020-03-18 17:18:46 -04:00 |
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c28b9f100c
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remove unused and broken function
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2020-03-18 15:38:29 -04:00 |
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ca1e1e2dff
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Convert British spelling to American
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2020-03-18 23:09:23 +09:00 |
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d7cade9d46
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Merge branch 'master' into molecule_template_moleculeIDs
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2020-03-17 23:08:00 -06:00 |
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9ebd1e4572
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convert british spelling to american
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2020-03-17 20:41:49 -04:00 |
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0e764a3a48
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correct spelling correction
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2020-03-17 20:37:33 -04:00 |
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c1268bd1ec
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remove dead code
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2020-03-17 18:55:05 -04:00 |
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66f730b895
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setting const on return value has no effect
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2020-03-17 18:53:10 -04:00 |
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dae2bce6b0
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we can use error->all() and also check the coordinate conversion for valid data
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2020-03-17 16:53:22 -04:00 |
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a7d2847140
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parse image flags only for valid numbers and requize imz == 0 for 2d-systems
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2020-03-17 16:43:34 -04:00 |
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2c282b693e
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flag two more subroutines can trigger the variable tracking message and slow down compilation
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2020-03-17 12:33:23 -04:00 |
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649a8cc01a
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Fix typo
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2020-03-14 13:57:48 +09:00 |
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f1cc6c6e57
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Merge pull request #1928 from akohlmey/collected-small-fixes
Collected small fixes and updates for the next patch release
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2020-03-13 19:44:04 -04:00 |
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6d9064f98f
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Revert "fix bug in pair styles lubricate and lubricate/poly"
This reverts commit e368ae9f22.
As it contradicts the comments in the code above the segment.
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2020-03-13 18:41:37 -04:00 |
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924629538f
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restore support for triclinic cells with pppm/intel by calling the corresponding functions in PPPM in that case
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2020-03-13 16:01:00 -04:00 |
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4e525f1d56
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PPPM in USER-INTEL does not support triclinic cells
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2020-03-13 15:30:52 -04:00 |
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e368ae9f22
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fix bug in pair styles lubricate and lubricate/poly
Closes #1933
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2020-03-13 11:11:27 -04:00 |
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e2b7054f74
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include required header
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2020-03-12 06:59:04 -04:00 |
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4f0e9e2d26
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some cleanup and consistency improvements in MESSAGE package code and docs
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2020-03-12 06:51:06 -04:00 |
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8af9d40392
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Update DOI resolver
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
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2020-03-12 16:53:24 +09:00 |
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ddf14763f7
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port diskfree detection in fix halt for MacOSX
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2020-03-11 19:28:58 -04:00 |
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e4489f58ca
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make forward declaration consistent with KIM-API code
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2020-03-11 19:05:04 -04:00 |
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e24feab5aa
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whitespace fix
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2020-03-11 09:08:40 -04:00 |
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68e5a18070
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must try suffixes when recreating pair hybrid substyles from a restart
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2020-03-11 08:45:35 -04:00 |
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43a6c13f01
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change 'groups' to 'fragments'
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2020-03-10 21:11:34 -06:00 |
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