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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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09ce0d1198
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rephrase to use more common term
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2020-05-31 16:33:37 -04:00 |
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e449cdf924
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Merge pull request #2103 from lammps/add-fmt-lib
Use {fmt} in LAMMPS to simplify formatted output
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2020-05-31 12:02:15 -04:00 |
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acf280811a
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step version strings for next patch release
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2020-05-31 11:14:50 -04:00 |
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7ab55a868f
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remove unneeded justification marker
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2020-05-31 10:45:32 -04:00 |
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88cedc2784
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add a bunch of tests for utils::strmatch()
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2020-05-31 10:36:44 -04:00 |
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4a21ad7b3d
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expand tests for valid and invalid numbers
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2020-05-31 10:14:09 -04:00 |
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f5be01e4f1
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sync with header
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2020-05-31 10:05:39 -04:00 |
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89bffb2ee9
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add extra parenthesis to indicate that assignment is intentional in logical expression
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2020-05-31 10:05:22 -04:00 |
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4f169e99e6
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silence compiler warnings: const has no effect on return type
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2020-05-31 09:49:22 -04:00 |
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ee90796679
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Merge branch 'master' into add-fmt-lib
# Conflicts:
# src/lammps.cpp
# src/utils.cpp
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2020-05-31 09:45:54 -04:00 |
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7ebad52727
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add tests for a bunch of coulomb only pair styles
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2020-05-31 09:26:54 -04:00 |
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633b66d4c9
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correct forces in single function and simplify a little
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2020-05-31 09:26:26 -04:00 |
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661b0ee8b2
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cannot compare Pair::compute() vs. Pair::single for styles with coul/dsf or coul/wolf due to missing self energy
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2020-05-31 09:25:50 -04:00 |
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64b684eec3
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add tests for a whole bunch of CHARMM pair styles
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2020-05-31 08:34:25 -04:00 |
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1493ae5c87
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correct force calculation in lj/charmm/coul/msm/omp
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2020-05-31 08:33:26 -04:00 |
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a820b7d3fc
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fix bug in r-RESPA neighborlist setup for lj/charmmfsw/coul/long
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2020-05-31 08:33:05 -04:00 |
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f7a0f6671c
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fix factor 0.5 bug in lj/charmm/coul/charmm/implicit/omp
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2020-05-31 07:19:36 -04:00 |
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