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3828c857f7
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accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
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2022-06-20 18:10:19 -04:00 |
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f33a4087c5
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Add v_tally to force calculation
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2022-06-20 10:05:35 -06:00 |
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d6c1517f0e
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Implement cutghost for ghostneighs
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2022-06-20 10:05:12 -06:00 |
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4881b232d3
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whitespace
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2022-06-19 16:28:55 -04:00 |
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f632cff8f2
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remove excess text and re-apply clang-format
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2022-06-19 16:11:37 -04:00 |
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de4558aa07
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Tweaked error messages
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2022-06-19 09:58:01 -06:00 |
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34e7fa92ab
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simplify using fmt
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2022-06-17 19:44:13 -04:00 |
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cbc7669a4f
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apply clang-format
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2022-06-17 19:37:26 -04:00 |
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3ff998fdb0
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Restricted style string matching
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2022-06-17 17:31:58 -06:00 |
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44436c0eb6
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Cleaned up programming style
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2022-06-17 17:24:34 -06:00 |
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86f0a62ee0
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Cleaned up programming style
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2022-06-17 17:16:02 -06:00 |
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0e6bbf8dff
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Remove files from other branch.
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2022-06-17 14:16:03 -06:00 |
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b46773e398
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add support for writing a dump file footer
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2022-06-17 15:53:04 -04:00 |
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effae2c01a
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Added compute snap descriptor gradient example.
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2022-06-17 12:05:05 -06:00 |
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9fd6bde0ed
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enable and apply clang-format
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2022-06-17 13:47:23 -04:00 |
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d9646ee537
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remove dead code
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2022-06-17 13:25:40 -04:00 |
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5b9c4069e9
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make headers clang-format compatible and use override keywords
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2022-06-17 13:25:29 -04:00 |
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378511345a
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pass ID list to create_atoms from MDI
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2022-06-17 11:06:22 -06:00 |
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ec411df9ec
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Merge branch 'develop' into compute-grid-new
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2022-06-17 12:51:02 -04:00 |
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185d5cdc0f
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update .gitignore
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2022-06-17 12:50:54 -04:00 |
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f27e9941ae
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fix homepage urls, tabs & trailing whitespace, remove errors from headers
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2022-06-17 12:48:24 -04:00 |
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e201d6e77e
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Delete files
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2022-06-17 12:41:48 -04:00 |
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deac9f05b1
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move the created wheel to the build folder at the end
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2022-06-17 08:05:28 -04:00 |
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0ad45a0224
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correctly produce eatom (=0) for MD runs
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2022-06-17 05:53:34 -04:00 |
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f05fcaf0d5
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change energy tally during minimize
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2022-06-17 05:44:43 -04:00 |
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7656efe866
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Merge branch 'shake-with-minimize' of github.com:akohlmey/lammps into shake-with-minimize
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2022-06-17 05:17:16 -04:00 |
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330ae13772
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Merge branch 'develop' into shake-with-minimize
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2022-06-17 05:03:01 -04:00 |
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a7c5b5e8fd
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Finsished documentation
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2022-06-16 20:22:40 -06:00 |
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f12e8f932a
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Eliminated problem with unassigned coordinates in grid array
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2022-06-16 18:20:46 -06:00 |
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1f35065afc
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change to 9 element stress tensor
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2022-06-16 17:38:57 -06:00 |
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4dbecbba51
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more work on examples
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2022-06-16 16:07:40 -06:00 |
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dd3aab0c66
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Merge pull request #3300 from lammps/doc-package-update
Update package affiliation for Zhen Li
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2022-06-16 18:04:45 -04:00 |
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0a5d921f3f
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update affiliation in source code as well
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2022-06-16 15:37:55 -04:00 |
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535a5211fc
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More cleanup
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2022-06-16 10:33:54 -06:00 |
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e30f86c2ff
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Removed a few more unnecessary member data
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2022-06-16 08:22:51 -06:00 |
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483e3cf049
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Eliminated global storage for grid/local
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2022-06-15 20:28:22 -06:00 |
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70f836e275
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Updated to latest LAMMPS
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2022-06-15 19:53:37 -06:00 |
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86034a6277
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Merge remote-tracking branch 'origin/develop' into compute-grid-new
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2022-06-15 19:04:50 -06:00 |
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9d5f4bf1e9
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Updated to include switchinnerflag support, anticipating merging in the latest LAMMPS
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2022-06-15 19:02:14 -06:00 |
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8004f8bf0f
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Removed unneeded member functions and data
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2022-06-15 18:59:48 -06:00 |
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12d6983c9b
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more example bug fixes
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2022-06-15 17:08:54 -06:00 |
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a5745d925a
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new examples and debugging code changes
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2022-06-14 17:29:01 -06:00 |
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5060a8b8a5
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Make dB/dR indices start at zero in compute snap array.
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2022-06-14 16:31:31 -06:00 |
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927287e3e5
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fixes from clang-tidy
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2022-06-14 14:06:11 -04:00 |
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215552eb56
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typo
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2022-06-14 12:39:03 -04:00 |
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34863c6c97
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updates to fix_mdi_qm for multiple sims
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2022-06-14 10:14:36 -06:00 |
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35a48f273b
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rename local variable shadowing a global one
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2022-06-14 10:45:31 -04:00 |
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6abb316dba
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avoid resource leak
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2022-06-14 10:36:21 -04:00 |
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fbf9f62eef
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add credits
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2022-06-14 01:18:46 -04:00 |
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716a012dbe
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add keyword for 'delete species list' option
also add check that only one sub-keyword is used
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2022-06-14 00:51:53 -04:00 |
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