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11d3b13e31
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Added a lot of boilerplate for inner data, not working yet
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2022-03-10 18:40:59 -07:00 |
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adef6bd10c
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Added first draft of inner switching functions
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2022-03-10 13:58:14 -07:00 |
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c6b4c418e7
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Merge pull request #3161 from athomps/gcmc-relax-mol-mpi-error
Relaxed the error check on molecule moves in parallel. Molecule excha…
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2022-03-07 20:24:36 -05:00 |
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02f6b4c6e8
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whitespace
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2022-03-07 19:36:07 -05:00 |
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b0dae52e2d
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Merge pull request #3165 from olavgal/compute_pressure_cartesian_and_spherical
Computes for local pressure tensor in Cartesian and spherical coordinates
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2022-03-07 15:05:51 -05:00 |
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bfb9638e6c
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correct issue introduced by global pattern replacement
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2022-03-07 14:19:29 -05:00 |
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5206d81742
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make class name consistent with file name and add backward compatibility
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2022-03-07 14:09:43 -05:00 |
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1f3a3bb80b
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missing updates
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2022-03-07 13:51:16 -05:00 |
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bbcffd4b5a
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Merge pull request #3163 from akohlmey/test-compute
Add unit tests for computes
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2022-03-07 13:49:07 -05:00 |
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8d5a59c0fa
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Switched all command and class names from pressure to stress
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2022-03-07 11:27:37 -07:00 |
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6c4bc8258c
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Merge pull request #3162 from phankl/mesocnt_memory
Optimized memory usage for pair style mesocnt
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2022-03-07 12:03:58 -05:00 |
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c2b0347b30
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Added notes on similarity between these computes
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2022-03-07 09:09:29 -07:00 |
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8f10953e92
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Small comma error in citation
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2022-03-07 10:27:23 +01:00 |
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c8b7fc2144
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Added cross-reference to compute pressure/cartesian
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2022-03-06 20:19:38 -07:00 |
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6da4db4d7e
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Merge branch 'compute_pressure_cartesian_and_spherical' of github.com:olavgal/lammps into compute_pressure_cartesian_and_spherical
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2022-03-06 20:11:20 -07:00 |
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e857b923bc
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Added representative output to log files
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2022-03-06 20:11:10 -07:00 |
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793db836d9
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update .gitignore
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2022-03-06 19:55:11 -05:00 |
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aaa51d6fc6
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optimizations and avoiding floating point exceptions
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2022-03-06 11:04:51 -05:00 |
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2f5f36cff8
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move examples to a more appropriate folder. add logfiles
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2022-03-06 11:03:57 -05:00 |
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44e3874541
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Changed citations
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2022-03-06 12:50:25 +01:00 |
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fac3ce4507
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example files for pressure/cartesian/cylinder/spherical
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2022-03-06 12:43:37 +01:00 |
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095c9ab9d1
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whitespace
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2022-03-05 17:08:49 -05:00 |
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be4f5288d3
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modernize potential file reader in pair style mesocnt
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2022-03-05 16:47:06 -05:00 |
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f329711384
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Merge branch 'develop' into mesocnt_memory
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2022-03-05 15:06:23 -05:00 |
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ece25a95ad
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stability improvements: recompute bin width for perfect match, don't test for floating point identity
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2022-03-05 13:46:56 -05:00 |
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15fa6049f2
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update comments
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2022-03-05 12:33:54 -05:00 |
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43ac557a9b
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remove unused headers and dead code. reformat a few small items
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2022-03-05 12:31:36 -05:00 |
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c24e46c547
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don't apply modulus to doubles but integers
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2022-03-05 12:30:40 -05:00 |
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9a98817567
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reformat doc page and address spelling issues
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2022-03-05 11:35:37 -05:00 |
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99d29ea86a
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Added kinetic contribution to pressure/cylinder and clang-format on all
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2022-03-05 16:30:47 +01:00 |
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089e46a540
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Fixed some gramma
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2022-03-05 16:29:42 +01:00 |
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4e125ccfc6
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Combined pressure profile documentation into one page
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2022-03-05 16:22:11 +01:00 |
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87c96aeeb1
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add tests for more compute styles
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2022-03-05 10:07:54 -05:00 |
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b3bef9cd34
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Merged
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2022-03-05 10:30:38 +01:00 |
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9ea0c581ac
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Adding kinetic contribution to prssure/cylinder
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2022-03-05 10:25:28 +01:00 |
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8709e26923
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Merge pull request #3166 from stanmoore1/reax_tabulate
Make it easier to enable tabulation in ReaxFF
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2022-03-04 17:37:26 -05:00 |
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c9563d0814
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Fixed style changes
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2022-03-04 22:30:25 +01:00 |
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f8089bd007
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fix cut-n-paste error
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2022-03-04 16:08:14 -05:00 |
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789571c4b4
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Merge pull request #3158 from arghdos/split_buildlists_half_rebased
Split buildlists half kernel into "preview" and "finalize" kernels
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2022-03-04 16:06:05 -05:00 |
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5c8f506edf
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add unit test input
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2022-03-04 16:04:04 -05:00 |
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577eac201b
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add sanity check
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2022-03-04 16:03:50 -05:00 |
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401180699d
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Update docs
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2022-03-04 13:10:25 -07:00 |
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1e530dbd19
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Changed ref name to avoid duplicate
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2022-03-04 20:55:29 +01:00 |
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23580d8ca5
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Integrated pressure/cartesian and pressure/spherical
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2022-03-04 20:54:33 +01:00 |
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cdeaa83f6d
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Make it easier to enable tabulation in ReaxFF
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2022-03-04 12:34:51 -07:00 |
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7d8c217657
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Anothr tweak of movemode logic
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2022-03-04 09:23:51 -07:00 |
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06e9c096ac
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Remove unused code
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2022-03-04 09:13:43 -07:00 |
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98d2dca83f
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Trailing whitespace
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2022-03-04 16:58:31 +01:00 |
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6d48ba1577
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Trailing whitespace
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2022-03-04 16:57:59 +01:00 |
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a7112f173a
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Trailing whitespace
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2022-03-04 16:56:39 +01:00 |
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