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f07fa3d266
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Merge pull request #2704 from rbberger/compress_package
More refactoring of COMPRESS package
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2021-04-12 23:01:35 -04:00 |
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dba3cce883
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Make dump xyz/gz, xyz/zstd compatible to 'buffer no' option
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2021-04-12 20:03:58 -04:00 |
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47814292a1
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Make dump cfg/gz, cfg/zstd compatible to 'buffer no' option
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2021-04-12 19:57:27 -04:00 |
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0ca9f2e8a0
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Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
USER-PACE pair_style integration into LAMMPS
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2021-04-12 17:05:40 -04:00 |
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d88cf587b2
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add pair style coul/cut/global and fix restart/data bugs in coul/cut
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2021-04-10 00:25:00 -04:00 |
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0628bb89ce
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Merge branch 'master' into pair-hybrid-scaled
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2021-04-09 22:21:16 -04:00 |
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c16e4f241f
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replace "leaky" call to putenv() with setenv() on non-windows platforms
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2021-04-09 20:37:01 -04:00 |
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a69c5a5cae
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fix bugs in shell putenv and getenv style variables. add more unit tests.
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2021-04-09 20:19:04 -04:00 |
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e5ee210f58
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Make dump atom/gz, atom/zstd compatible to 'buffer no' option
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2021-04-09 18:02:55 -04:00 |
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242881af55
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Make dump custom/gz, custom/zstd compatible to 'buffer no' option
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2021-04-09 17:46:59 -04:00 |
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511f64fde4
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Update dump custom/gz
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2021-04-09 16:36:30 -04:00 |
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c17ee12989
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Update dump xyz/gz
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2021-04-09 15:57:17 -04:00 |
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cf41ea6faf
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Update dump local and local/gz
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2021-04-09 15:42:28 -04:00 |
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d19cd8fb11
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Fix test
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2021-04-09 14:49:45 -04:00 |
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dc71d80306
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Add dump local tests
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2021-04-09 14:49:07 -04:00 |
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2682663df6
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Use GzFileWriter in dump cfg/gz
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2021-04-09 11:41:45 -04:00 |
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7b53ce572c
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Merge branch 'master' into compress_package
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2021-04-09 10:58:39 -04:00 |
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08471cb88e
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update path to updated log file
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2021-04-09 10:29:36 -04:00 |
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73a33abb44
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add unit test for hybrid/scaled
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2021-04-09 00:32:06 -04:00 |
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492ddbbcfa
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simplify
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2021-04-08 09:32:24 -04:00 |
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74a3796418
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avoid ambiguous precedence through using parentheses. update unit test reference
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2021-04-08 09:29:18 -04:00 |
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8a233a5ec7
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add unit test reference data for USER-PACE
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2021-04-07 19:30:38 -04:00 |
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6569c2e434
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Merge pull request #2694 from akohlmey/neighlist-interface-updates
Neighbor list library/python interface improvements
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2021-04-07 16:25:38 -04:00 |
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5bdf032035
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Merge pull request #2308 from akohlmey/gpu-unittest
Add support for testing pair styles in the GPU package
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2021-04-07 15:03:03 -04:00 |
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7b18bc1fec
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correctly handle r-RESPA for lj/class2 and lj/class2/gpu
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2021-04-07 14:26:27 -04:00 |
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9af086916b
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skip GPU tests for a couple more tabulated coulomb tests
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2021-04-07 14:11:25 -04:00 |
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6909bc234a
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Merge pull request #2700 from rbberger/python_calls_refactor
Python package refactor
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2021-04-07 13:35:53 -04:00 |
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932ea80b25
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update reference data for angle style cosine/periodic
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2021-04-06 18:39:37 -04:00 |
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b6776ca3de
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Remove GCC optimization pragma for GCC < 4.9 due to compiler segfault
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2021-04-06 16:48:18 -04:00 |
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5af294d49e
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Update test_potential_file_reader.cpp
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2021-04-06 16:47:06 -04:00 |
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190a689354
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Merge branch 'master' into gpu-unittest
# Conflicts:
# unittest/force-styles/test_pair_style.cpp
# unittest/force-styles/tests/angle-cosine_periodic.yaml
# unittest/force-styles/tests/mol-pair-born.yaml
# unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
# unittest/force-styles/tests/mol-pair-born_coul_long.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
# unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
# unittest/force-styles/tests/mol-pair-morse.yaml
# unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
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2021-04-06 14:45:06 -04:00 |
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698b9b9519
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relax epsilon some more
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2021-04-06 13:36:27 -04:00 |
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db400c91ae
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relax error a little bit to avoid failure on macos
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2021-04-06 11:37:59 -04:00 |
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7e57d6a334
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add tests for "rerun"
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2021-04-05 16:01:27 -04:00 |
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e00e2676fc
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add tests for utils::open_potential()
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2021-04-04 22:23:13 -04:00 |
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a858c07e8a
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add unit tests for empty id, invalid timespecs, and merge sort
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2021-04-04 21:51:48 -04:00 |
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67d4302fc7
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add tests for tokenizer skip() function and throwing an exception
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2021-04-04 21:51:06 -04:00 |
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d1b6aaa3f3
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plugins also have a .so suffix on MacOS (unlike shared libs)
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2021-04-04 20:57:29 -04:00 |
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7244ccf8b1
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update format
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2021-04-03 11:04:02 -04:00 |
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cfc39b5a73
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complete porting python neighborlist test to c-library version
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2021-04-03 10:44:07 -04:00 |
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1a48667026
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add minimal test for neighbor list functions
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2021-04-03 10:25:14 -04:00 |
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cea4298946
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silence LAMMPS output, if requested
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2021-04-03 10:25:03 -04:00 |
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5520d6edd7
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confirm that no incompatible neighbor lists are found
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2021-04-03 10:24:46 -04:00 |
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432ccffb3e
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find manybody potentials
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2021-04-03 10:23:31 -04:00 |
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50b789cc36
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Merge branch 'master' into neighlist-interface-updates
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2021-04-03 10:18:28 -04:00 |
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d3b2ccf9dd
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numpy version of neighbor list tests
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2021-04-02 21:41:26 -04:00 |
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85a5698c1b
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add find method to neighbor list wrapper classes
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2021-04-02 21:41:08 -04:00 |
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c74bb9b56b
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add more unit tests for neighbor list access
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2021-04-02 21:00:26 -04:00 |
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66e885b6e5
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
# src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
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2021-04-02 17:57:54 -04:00 |
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b976c2d13c
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Merge pull request #2679 from akohlmey/more-unittests
Expand unit tests
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2021-04-02 17:51:29 -04:00 |
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