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2f692b9bff
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silence compiler warnings about unused variables
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2023-12-19 17:28:00 -05:00 |
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33bfc1d1ca
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changed vector output
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2023-12-19 15:28:01 -05:00 |
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b0205dbe07
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add examples for hmc
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2023-12-19 15:02:53 -05:00 |
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8968cbf49d
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setup fix_rigid before saving state
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2023-12-19 14:07:24 -05:00 |
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08f78f8060
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properly force reneighbor on next timestep
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2023-12-19 09:57:57 -05:00 |
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64dc621027
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check for rigid flag before fix_rigid
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2023-12-18 19:34:13 -05:00 |
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acdc4244ec
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initialize stored_body
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2023-12-18 19:32:00 -05:00 |
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c18de5dbd8
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change how check for additional virial fixes is done
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2023-12-18 18:48:20 -05:00 |
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c13455bfa3
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removed redundant acc_frac calculation in compute_vector
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2023-12-18 18:00:41 -05:00 |
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19be6d5f94
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remove access to internal members of modify in loops
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2023-12-18 17:59:30 -05:00 |
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66411317cb
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check for tags and compatible neighbor list settings
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2023-12-17 15:37:09 -05:00 |
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b895b52fc1
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small programming style update
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2023-12-17 15:36:43 -05:00 |
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17ddf26121
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plug some more memory leaks
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2023-12-17 12:07:53 -05:00 |
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a65e85a12e
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avoid memory leaks and uninitialized data
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2023-12-17 12:01:48 -05:00 |
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2da1800357
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must move function to Fix::init() since queried info may not be current during constructor
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2023-12-17 12:01:33 -05:00 |
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d392b17ff1
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some more simplification and cleanup
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2023-12-17 11:49:19 -05:00 |
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623f2c4ea0
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simplify creation of internal fixes and computes, use unique ID
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2023-12-17 11:38:33 -05:00 |
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7761b6022b
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small doc fix
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2023-12-17 11:37:12 -05:00 |
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1b9e33a17f
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initialized all class member pointer to NULL
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2023-12-17 11:00:32 -05:00 |
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f67b045f02
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explain dependency on RIGID package
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2023-12-17 10:52:31 -05:00 |
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e91c72a0d2
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replace non-ASCII characters so that PDF builds won't fail
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2023-12-15 19:41:52 -05:00 |
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dc17dc3f84
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update for coding convention compliance
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2023-12-15 18:53:46 -05:00 |
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81a4da5da3
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build system integration and handling of dependency on fix rigid/small
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2023-12-15 18:50:42 -05:00 |
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5506f42005
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documentation intergration and fixes
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2023-12-15 18:48:27 -05:00 |
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51b38c5b24
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make the Body struct standalone so we can use a forward declaration
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2023-12-15 18:14:28 -05:00 |
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06a445fd4c
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revert protection settings and add FixHMC as friend class instead
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2023-12-15 17:46:51 -05:00 |
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4a7f543036
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change my email
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2023-12-15 13:49:09 -05:00 |
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f4e9523152
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exclude .git-blame-ignore
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2023-12-15 13:44:12 -05:00 |
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c37ba54d27
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rename git blame ignore file
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2023-12-15 13:30:44 -05:00 |
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a307d5ca7e
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add set_v back to public
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2023-12-15 13:27:33 -05:00 |
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e9ed0ec9cb
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add line at eof
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2023-12-15 13:06:16 -05:00 |
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a8df05939c
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merge upstream
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2023-12-15 13:04:33 -05:00 |
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df7f3b8dea
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Merge pull request #3938 from rbberger/compute_reaxff_bonds_local
new compute: reaxff/atom
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2023-12-14 20:10:52 -05:00 |
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01ab951ff3
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Merge pull request #3833 from evoyiatzis/master
Implementation of analytical expressions for Born matrix of some potentials & inclusion of angle contribution to stress/mop/profile
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2023-12-14 20:08:12 -05:00 |
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1df91f21a1
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workaround hack for macOS
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2023-12-14 18:07:32 -05:00 |
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7dab2b7eee
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add new package files to .gitignore
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2023-12-14 16:21:17 -05:00 |
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603837c96c
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add versionadded tag
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2023-12-14 16:21:04 -05:00 |
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a98ea8c3b2
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Merge branch 'develop' into compute_reaxff_bonds_local
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2023-12-14 16:16:34 -05:00 |
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5bd14e1b0f
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Added MC pkg to CI files
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2023-12-14 14:49:39 -05:00 |
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c8756f7f55
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fixing merge issues
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2023-12-14 13:34:55 -05:00 |
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8f338f785e
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fixing merge issues
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2023-12-14 13:33:28 -05:00 |
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1033e727b8
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reallocation conflict resolved
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2023-12-14 13:26:48 -05:00 |
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063e966ec3
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Merge branch 'norealloc' into develop
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2023-12-14 13:19:56 -05:00 |
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473ccd98dc
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only copying ntotal in save peratom
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2023-12-14 13:19:32 -05:00 |
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52e14995fc
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removed realloc to test
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2023-12-14 13:12:30 -05:00 |
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c9a14ad8fb
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faster by not reallocating peratom vector
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2023-12-14 12:38:45 -05:00 |
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bd69063088
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trying to increase speed by minimizing reallocations
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2023-12-14 12:08:24 -05:00 |
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c78e2a5dd3
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touch up docs
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2023-12-14 11:47:08 -05:00 |
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8d252d75cf
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Added ra (resampling upon acceptance) to hmc doc).
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2023-12-14 11:30:51 -05:00 |
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dbf716edd0
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moving hmc to MC package
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2023-12-14 11:08:01 -05:00 |
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