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aab4bc8ac2
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update fix restrain to use {fmt} and be 64-bit atom id compatible
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2020-06-03 23:43:54 -04:00 |
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00fd82016c
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simplify Domain::print_box()
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2020-06-03 22:52:49 -04:00 |
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fc216edf10
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simplify create/delete_atoms/bonds
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2020-06-03 22:36:51 -04:00 |
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ef190962b8
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simplify deprecated styles
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2020-06-03 22:14:38 -04:00 |
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c0fb794848
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update load balancing output to use utils::logmesg() and {fmt}
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2020-06-03 21:21:58 -04:00 |
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9297211b06
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fix style issue
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2020-06-03 16:58:08 -04:00 |
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dd11fb3964
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remove .c_str() and simplify output in several places
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2020-06-03 16:37:30 -04:00 |
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9f3f53cc6b
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convert Error class to accept 'const std::string &' instead of 'const char *'
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2020-06-03 15:43:05 -04:00 |
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3c6ce73ccf
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Remove unused define
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2020-06-03 15:10:22 -04:00 |
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1247096680
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Add missing OMP version of Pair Tersoff ZBL
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2020-06-03 15:09:33 -04:00 |
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98e2e34a36
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fix division by zero issue in pair style bop
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2020-06-03 14:12:42 -04:00 |
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c81aca3509
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Update fix_eco_force.h
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2020-06-03 19:48:22 +02:00 |
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df11b2b3ad
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Update fix_eco_force.cpp
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2020-06-03 19:47:28 +02:00 |
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9e8ce240a0
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Merge pull request #2124 from sachu92/fix_controller_process_variable_fix
Parsing of process variable in fix controller corrected
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2020-06-03 13:44:24 -04:00 |
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08a6efe6b1
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Update fix_eco_force.rst
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2020-06-03 12:32:05 +02:00 |
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aacb964888
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Parsing of process variable in fix controller corrected
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2020-06-03 11:25:45 +02:00 |
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91e8469389
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Update DihedralTable
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2020-06-02 19:06:25 -04:00 |
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185eeaea8b
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Add missing try-catch
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2020-06-02 18:37:04 -04:00 |
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18bb4bfdc2
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Merge remote-tracking branch 'akohlmey/unit-test-updates' into refactor-table-reading
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2020-06-02 18:24:23 -04:00 |
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2fd3d21414
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add tests for pair style table
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2020-06-02 17:12:52 -04:00 |
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5688fd41bb
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Remove trailing whitespace
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2020-06-02 16:43:41 -04:00 |
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352cea3957
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Remove unused import
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2020-06-02 16:23:36 -04:00 |
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95e12ccb73
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Update PairTable
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2020-06-02 16:11:36 -04:00 |
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a80c80c77e
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Add type information for table potentials
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2020-06-02 16:08:49 -04:00 |
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d6e062d0b9
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Update BondTable
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2020-06-02 15:42:23 -04:00 |
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392a4f4e06
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Update AngleTable
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2020-06-02 15:28:46 -04:00 |
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7658d05c73
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Add TableFileReader
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2020-06-02 15:11:53 -04:00 |
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d478ad2ccb
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Refactor PotentialFileReader
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2020-06-02 15:11:30 -04:00 |
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24a0933e2a
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Refactor PotentialFileReader
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2020-06-02 14:18:11 -04:00 |
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60f17e7397
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Add filesystem utils functions
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2020-06-02 14:11:09 -04:00 |
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65b4d87f99
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Merge branch 'master' into user-cgdna
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2020-06-02 19:04:33 +01:00 |
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5c01c5c4af
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make internal name for test consistent with external name
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2020-06-02 07:41:10 -04:00 |
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def79f246a
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Update fix_eco_force.rst
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2020-06-02 10:35:22 +02:00 |
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b9cec30c2b
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add test for exceptions with incompatible format
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2020-06-01 22:18:45 -04:00 |
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53e3421b6f
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Merge branch 'master' into chem_snap
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2020-06-01 17:22:05 -07:00 |
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c6d04343e3
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add tests for custom large integer type conversions
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2020-06-01 19:09:27 -04:00 |
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644ef3da4c
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add LAMMPS copyright header
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2020-06-01 19:08:59 -04:00 |
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37e5df8680
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Merge branch 'chem_snap' of https://github.com/charlessievers/lammps into chem_snap
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2020-06-01 15:18:41 -07:00 |
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e7e82cfb7c
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merge master into chemsnap, added chunksize
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2020-06-01 14:56:37 -07:00 |
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005fe9db8b
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add initial unit test for {fmt} testing only conversions frequently used by LAMMPS
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2020-06-01 17:50:00 -04:00 |
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886a950fd6
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silence compiler warning in test programs
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2020-06-01 17:49:05 -04:00 |
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981cfd42f6
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Merge pull request #2120 from lammps/next_lammps_version
Update version strings for the next patch release
patch_2Jun2020
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2020-06-01 15:08:09 -04:00 |
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5193ee7035
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Merge pull request #2106 from jrgissing/bond/react-molecule-fragment-support
Bond/react: molecule fragment support
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2020-06-01 14:42:14 -04:00 |
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8b61b12921
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Add missing initialization of potential_name
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2020-06-01 13:53:36 -04:00 |
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ff6675e4d8
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Update docs for fix wall/gran and wall/gran/region
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2020-06-01 12:00:27 -04:00 |
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f5ea01e901
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Clear wall/gran contacts before each calculation
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2020-06-01 11:18:07 -04:00 |
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711f875001
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Added fix bond/create/angle code and docu
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2020-06-01 15:45:40 +01:00 |
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16eab647d4
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Added fix bond/create/angle code and docu
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2020-06-01 15:42:45 +01:00 |
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1ca236da7e
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Merge pull request #2119 from akohlmey/more-test-files
More unit test files
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2020-06-01 10:21:23 -04:00 |
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b81826131b
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Merge branch 'master' into bond/react-molecule-fragment-support
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2020-05-31 16:34:41 -04:00 |
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