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3750e0a427
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resolve newton setting and parallel disparities, improve syntax error catching
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2018-06-16 11:13:52 -06:00 |
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661848139c
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Merge pull request #926 from ndtrung81/gpu-updates
some updates to the GPU package
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2018-06-13 12:57:01 -06:00 |
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3c781afa6c
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Switched to standard C++ header files for pair lj/expand/coul/long in USER-MISC
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2018-06-09 09:41:03 -05:00 |
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838a1938bb
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Added pair styles lj/expand/coul/long to USER-MISC and its gpu version to GPU package, added lj/cut/dipole/long/gpu; and added an example Makfile to build GPU package for multi-arch
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2018-05-20 17:03:12 -05:00 |
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5daf1fe0d4
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remove deprecated 'register' keyword. closes #922
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2018-05-18 17:43:18 -04:00 |
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8303d1a375
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allow smooth restarts
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2018-05-13 22:49:54 -06:00 |
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3440b1a2a7
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Merge pull request #909 from lammps/tablecut
new dihedral table/cut command
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2018-05-11 15:41:52 -06:00 |
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308dac6821
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fix force->bounds() bug and remove dead code
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2018-05-11 15:54:51 -04:00 |
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9674512997
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new dihedral table/cut command
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2018-05-11 07:36:40 -06:00 |
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f864584bce
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correct small bugs found by coverity scan static code analysis
- in fix rigid, rigid/small, and poems, a string argument was
incorrectly assigned to a %d format
- plug two small memory leaks in fix bond/react
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2018-05-11 00:43:09 -04:00 |
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863a85353a
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type reassignment bugfix for edge atoms
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2018-05-09 23:55:04 -06:00 |
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a7a83b118d
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update dependencies for USER-CGSDK package. make script permissions consistent
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2018-05-09 16:13:54 -04:00 |
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ca96a7ab05
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Merge pull request #891 from akohlmey/collected-small-changes
Collected small changes, fixes and updates
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2018-05-07 10:43:19 -06:00 |
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8ec033e823
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Merge pull request #889 from akohlmey/cplusplus-compliance
Collected changes to restore C++ standard compliance
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2018-05-07 10:42:22 -06:00 |
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d51745fd27
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whitespace cleanup
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2018-05-07 07:23:29 -04:00 |
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c3588f08b7
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provide keyword/value option to compute ackland/atom for selecting legacy or current variant of implementation
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2018-05-07 07:23:29 -04:00 |
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941d289a69
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cosmetic changes to avoid compiler warnings
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2018-05-06 10:54:34 -04:00 |
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e1f9ee1347
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fix1
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2018-05-06 01:04:23 -06:00 |
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916ed71760
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fix bond/react final touches
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2018-05-06 00:34:03 -06:00 |
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b7210e931c
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more cosmetic changes to silence pedantic warnings
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2018-05-04 22:34:20 -04:00 |
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7edeccae80
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replace variable length arrays in fix filer/corotate by Memory::create() / Memory::destroy()
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2018-05-04 21:14:08 -04:00 |
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345c212828
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replace variable length arrays in compute basal/atom with new/delete
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2018-05-04 18:55:22 -04:00 |
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0a835c499a
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fix newly introduced bug
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2018-05-04 18:32:41 -04:00 |
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6dcee30b1a
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replace variable length arrays in fix gle with new/delete
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2018-05-04 18:21:22 -04:00 |
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b11757adb3
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replace variable length array in fix ipi with new/delete
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2018-05-04 16:47:29 -04:00 |
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eeee2d3026
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Merge pull request #803 from jrgissing/fix_bond_react
Fix bond react
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2018-05-03 14:16:46 -06:00 |
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c8a0689d78
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correct typo in converting c-library header includes to c++ styles
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2018-05-03 15:44:17 -04:00 |
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28786ef99b
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tweak to header file names
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2018-05-03 11:49:27 -06:00 |
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749f1ff407
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Merge pull request #875 from akohlmey/collected-small-fixes
Collected small changes and bug fixes for the next patch release
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2018-05-03 11:28:00 -06:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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64b08d3ca8
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add write_data() support to remaining improper styles.
with this commit, write_data() support should be complete.
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2018-04-26 16:39:31 -04:00 |
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c7edc6636a
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make sure all allocatable class pointers are initialized to NULL
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2018-04-26 16:13:19 -04:00 |
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6f9a2245d2
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add write_data() support to 4 more dihedral styles, which completes the set
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2018-04-23 16:56:19 -04:00 |
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f1ee46cc64
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add check to require atom attribute molecule to avoid segfaults, when it is missing
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2018-04-19 18:24:19 -04:00 |
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caa990746e
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bugfix
fixes crash e.g. when building on Ubuntu for Windows
thanks to Márk Jenei (University of Cambridge) for submitting error report
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2018-04-18 22:27:12 -06:00 |
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a087813d01
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incorporate bugfix for fix ave/correlate/long from jorge ramirez
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2018-04-18 07:26:13 -04:00 |
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b37664b44e
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squash bug in fix srp that was incorrectly comparing cutoffs for triclinic cells
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2018-03-28 10:57:13 -04:00 |
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318877ada3
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Merge pull request #839 from oywg11/master
New registry dependent interlayer potential in LAMMPS
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2018-03-23 13:38:48 -06:00 |
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78e09e1854
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refine the code and documentation
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2018-03-23 13:26:40 +03:00 |
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8de7c449fc
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refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples.
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2018-03-22 19:31:41 -04:00 |
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e9ac8ba01e
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cleanup embedded or trailing tabs
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2018-03-16 13:21:54 -04:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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ee862d8bf5
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replace leading tabs
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2018-03-16 12:34:33 -04:00 |
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94a923191a
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more whitespace cleanup
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2018-03-15 22:02:02 -04:00 |
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375cf6124f
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Finally updated the github tutorial
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2018-03-13 17:27:23 +02:00 |
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070e85b44b
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add restartinfo=0 to manbody file it was missing from
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2018-03-06 12:45:40 -07:00 |
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e8eeb52636
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fix memory leaks detected by valgrind
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2018-03-03 19:31:53 -05:00 |
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21364f38b0
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gatherv fix, take 2
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2018-03-01 23:11:46 -07:00 |
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51b19dfd1a
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plug memory leak in fix bond/react
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2018-02-25 14:10:28 +01:00 |
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3b90f60064
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Merge pull request #3 from lammps/master
rebase
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2018-02-24 23:49:27 -07:00 |
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