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0d570f5577
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Removed a lot of LAMMPS dependence from Descriptor and Model classes
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2020-07-09 19:22:41 -06:00 |
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d15264a668
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update and expand tester code for reset_mol_ids changes
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2020-07-09 21:18:58 -04:00 |
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bade009b6c
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remove debug code
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2020-07-09 20:58:39 -04:00 |
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49780480a8
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count total number of styles including aliases, suffixes, and undocumented
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2020-07-09 20:52:57 -04:00 |
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9ec77585ea
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make compress yes the default
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2020-07-09 20:46:45 -04:00 |
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9c97ca11fe
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adjust regex for removed styles to correctly handle command styles
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2020-07-09 20:46:31 -04:00 |
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e0e24799c2
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simplify formulations a little bit. update example command lines
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2020-07-09 19:52:49 -04:00 |
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4a1acffde9
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whitespace fixes
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2020-07-09 19:36:58 -04:00 |
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9e83279887
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minor adjustments to new reset_mol_ids command
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2020-07-09 15:40:24 -06:00 |
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f71513f483
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update for atom style ellipsoid tester
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2020-07-09 11:56:07 -04:00 |
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cc9df9a76d
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add test module for atom style line
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2020-07-09 11:55:52 -04:00 |
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71f13cee9d
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add missing aspherical particle info to restart files
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2020-07-09 11:21:59 -04:00 |
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d7efa8d523
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don't do zero byte allocations
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2020-07-09 09:26:25 -04:00 |
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0679c01c4b
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add suppressions for googletest
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2020-07-09 09:26:07 -04:00 |
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2b1ca89b57
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zero out additionally allocated struct Param storage
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2020-07-09 00:31:08 -04:00 |
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ea5015c630
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more OpenMPI suppressions
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2020-07-09 00:05:18 -04:00 |
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d0cfb0ccae
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fix initialition issue
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2020-07-08 23:49:18 -04:00 |
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e18a11d6bd
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ewald_order needs to be saved in restart
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2020-07-08 23:48:58 -04:00 |
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bebd10712a
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fix memory leak in pair style sw/intel for good
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2020-07-08 22:04:55 -04:00 |
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909bc5a801
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fix typo
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2020-07-08 21:35:54 -04:00 |
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7ee73e44ad
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will need ellipsoid field in restart file
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2020-07-08 21:18:09 -04:00 |
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4da8ec39de
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complete testing ellipsoids short of having restart support.
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2020-07-08 21:13:28 -04:00 |
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ecc5d3e353
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must copy/multiply the numbers of ellipsoids,lines,tris,bodies
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2020-07-08 21:12:29 -04:00 |
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7071cff481
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avoid memory leak in pair style sw/intel
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2020-07-08 20:11:17 -04:00 |
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240c33b503
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some more OpenMPI suppressions
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2020-07-08 20:10:52 -04:00 |
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f59e391713
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avoid leaking empty allocations
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2020-07-08 20:10:40 -04:00 |
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2016333cf0
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use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
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2020-07-08 20:09:23 -04:00 |
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7591343702
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several fixes to address issues detected by valgrind
- make sure g_ewald_6 is not accessed uninitialized
- fix memory leak
- do not override g_ewald_6 if it is explicitly set
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2020-07-08 20:07:54 -04:00 |
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5918d9e6c7
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avoid googletest stalling on exit tests when using OpenMPI
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2020-07-08 16:31:36 -04:00 |
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bda245339e
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avoid illegal free()
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2020-07-08 16:29:40 -04:00 |
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6cd2c8d117
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synchronize exception based and non-exception based code paths
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2020-07-08 10:18:01 -04:00 |
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d6665aba99
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refactor tester
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2020-07-08 10:08:00 -04:00 |
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a98d21f002
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Added gradgradflag option to compute mliap
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2020-07-07 20:43:40 -06:00 |
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a7369e76cd
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Added gradgradflag option to compute mliap
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2020-07-07 20:42:03 -06:00 |
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06a199f7d0
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Added gradgradflag option to compute mliap
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2020-07-07 20:28:18 -06:00 |
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a43428fd1b
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use auto to simplify
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2020-07-07 22:19:07 -04:00 |
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cd739c2782
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silence compiler warnings
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2020-07-07 22:18:52 -04:00 |
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1898fae3f6
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simplify
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2020-07-07 22:18:37 -04:00 |
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5cef86d7b7
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add missing MPI call
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2020-07-07 21:37:33 -04:00 |
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8fbc8a7148
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make more use of fmtlib and replace fprintf with fputs where possible
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2020-07-07 21:34:34 -04:00 |
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c0f1472385
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use parenthesis to correct precedence
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2020-07-07 21:21:32 -04:00 |
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6e3e13f2a8
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remove unused variable
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2020-07-07 20:53:50 -04:00 |
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9a268da7de
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remove unneeded typecasts and use fmt::print() instead of fprintf()
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2020-07-07 20:53:42 -04:00 |
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4c67822e6b
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remove unneeded typecasts
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2020-07-07 20:27:01 -04:00 |
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e459ee8a58
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whitespace fixes
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2020-07-07 20:25:59 -04:00 |
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61e3b41908
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Merge pull request #2220 from lammps/doc-radians
clarify units for energy terms with angles
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2020-07-07 20:13:56 -04:00 |
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6239a579e8
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clarify units for energy terms with angles
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2020-07-07 15:19:17 -06:00 |
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416467a154
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update reset_mol_ids tests for the latest changes
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2020-07-07 17:14:54 -04:00 |
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fd95fc98c5
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add support for auto offset and singlezero option
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2020-07-07 17:14:29 -04:00 |
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d3853af4be
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add singlezero keyword to compute fragment/atom to give all single non-bonded atoms an ID of 0
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2020-07-07 17:13:43 -04:00 |
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