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652ff43f64
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Got a good match with some Born elements with P != 0
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2022-02-03 21:58:25 -07:00 |
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ea0b4f0f33
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Got a good match with some Born elements with P != 0
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2022-02-03 18:16:21 -07:00 |
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7cd9975e29
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Fixed one obvious error in numdiff version, matching analytic quite well for P~=0, need to fix addon term
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2022-02-03 17:44:47 -07:00 |
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b7c8ab639c
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Dummy change
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2022-01-30 16:44:35 -07:00 |
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c09e3c0890
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Updated documentation
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2022-01-30 16:27:33 -07:00 |
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fb2f7f1b99
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Merge branch 'Elastic_stress' of github.com:athomps/lammps into Elastic_stress
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2022-01-30 16:19:20 -07:00 |
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d79a96caae
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Updated documentation
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2022-01-30 16:18:34 -07:00 |
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cc9c578006
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Got all the pieces in, now just need to get the right answer
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2022-01-30 15:52:16 -07:00 |
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0f85809acf
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Created branch on athomps/lammps repo
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2022-01-30 12:37:33 -07:00 |
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a1d186b5fa
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Merge pull request #3105 from athomps/numdiff-stress
Add new numdiff/virial fix style
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2022-01-29 18:37:57 -05:00 |
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dad72a612a
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correct statement (PPPM **does** support triclinic for a while already)
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2022-01-29 08:18:08 -05:00 |
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481bcfcd14
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spelling
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2022-01-29 08:12:28 -05:00 |
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ee98f023b6
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enable and apply clang-format
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2022-01-29 08:02:59 -05:00 |
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17960c8183
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use constexpr instead of const
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2022-01-29 07:56:11 -05:00 |
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9427eb800f
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add missing "override"
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2022-01-29 07:55:58 -05:00 |
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c1185acad7
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enable and apply clang-format
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2022-01-29 07:52:06 -05:00 |
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fbecf0051e
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Merge remote-tracking branch 'upstream/develop' into numdiff-stress
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2022-01-28 18:36:27 -07:00 |
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a9481733a0
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Finished debugging, testing, documenting
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2022-01-28 18:34:30 -07:00 |
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2a3a7c387b
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Merge pull request #3103 from tc387/CR-update
fixed ewald self-energy update and updated documentation
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2022-01-28 16:37:11 -05:00 |
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e76c8bbaa3
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spelling
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2022-01-28 14:52:31 -05:00 |
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4225c6c288
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whitespace
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2022-01-28 14:48:34 -05:00 |
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d6a6f64576
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Merge pull request #3090 from rbberger/modernize_use_override
Modernize to C++11: use override
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2022-01-28 14:10:45 -05:00 |
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e4fe0a37a1
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fixed ewald self-energy update and updated documentation
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2022-01-27 16:48:22 -06:00 |
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b3647d8e94
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Add missing override keywords
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2022-01-26 16:16:53 -05:00 |
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d51017ff50
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Merge pull request #3095 from akohlmey/collect-small-changes
Collected small changes and fixes
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2022-01-26 12:04:44 -05:00 |
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71a373cadb
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reshuffle Body struct members and add dummy for better alignment
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2022-01-26 10:46:19 -05:00 |
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8ca1004c03
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cosmetic. align with clang-format
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2022-01-26 10:45:46 -05:00 |
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120662c438
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correct citation info
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2022-01-26 10:45:30 -05:00 |
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cdd23ac9c2
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Merge pull request #3097 from stanmoore1/dump_balance
Add option to balance dump file output
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2022-01-25 15:53:38 -05:00 |
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75a00f4d11
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minor cleanup
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2022-01-25 08:52:53 -07:00 |
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64dbce26dc
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Cannot shrink buf
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2022-01-25 08:45:13 -07:00 |
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35dbabd471
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alternate fix for tag caching issue in INTEL package
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2022-01-25 07:39:37 -05:00 |
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0b693e729d
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Whitespace
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2022-01-24 17:33:36 -07:00 |
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c914fc6baf
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Small doc tweak
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2022-01-24 16:33:11 -07:00 |
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67af170929
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Sorting is not required for balancing
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2022-01-24 16:22:55 -07:00 |
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cb9ba8c0a3
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Simplify code
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2022-01-24 16:05:27 -07:00 |
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a80f7ed11f
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Add error message to header file
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2022-01-24 15:32:20 -07:00 |
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aeb25b5a37
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Tweak docs
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2022-01-24 15:28:40 -07:00 |
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1d60e4c463
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Add docs
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2022-01-24 15:16:49 -07:00 |
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16810b84eb
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Add option to balance dump file output
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2022-01-24 14:35:27 -07:00 |
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f9a2006d73
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reorder includes
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2022-01-24 08:44:29 -05:00 |
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88dadd0fff
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consistently refer to INTEL package in upper case
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2022-01-23 21:12:22 -05:00 |
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cd16556256
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add missing break statements.
@GenieTim this bug may have tainted your results. you would always get the energy value for any of the dx, dy, dz keywords
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2022-01-22 17:13:54 -05:00 |
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81e7583a8d
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initialize pointers, use provided constant, reorder include statements
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2022-01-22 17:07:12 -05:00 |
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f814dc5ff9
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add checks after reading data
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2022-01-22 17:06:28 -05:00 |
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458ae4e38a
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initialize pointers, remove unused class member
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2022-01-22 17:06:13 -05:00 |
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d854e58d00
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add sanity check
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2022-01-22 16:51:07 -05:00 |
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c93fba5e2d
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make certain that offset is always initialized
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2022-01-22 16:45:38 -05:00 |
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900ff39403
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make consistent
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2022-01-22 16:33:44 -05:00 |
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7aed8954a5
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Add paragraphs in Modify_style.rst
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2022-01-22 11:03:44 -05:00 |
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