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dee0eda2f0
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Merge branch 'develop' into fix-pair-dump-skip
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2022-09-09 14:17:20 -06:00 |
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44a137b85c
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Merge pull request #3366 from lammps/mdi-tweak
MDI support for LAMMPS + LATTE (tight-binding code)
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2022-09-09 15:59:04 -04:00 |
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6bd9609f61
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apply clang-format
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2022-09-09 15:22:16 -04:00 |
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d1fb2244e2
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make downloaded version consistent
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2022-09-09 15:21:42 -04:00 |
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e9e02c0d5e
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Merge pull request #3438 from akohlmey/dielectric-force-tests
Add force tests for DIELECTRIC package and fix issues exposed by them.
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2022-09-09 12:06:38 -04:00 |
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7f93ca2d07
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one more tweak
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2022-09-09 00:52:52 -04:00 |
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8775e8cc14
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improve error message for general atomID and atom type check
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2022-09-09 00:40:58 -04:00 |
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11eae03679
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Merge branch 'collected-small-changes' into dielectric-force-tests
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2022-09-09 00:05:41 -04:00 |
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ffb8b8ba97
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Merge branch 'develop' into mdi-tweak
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2022-09-09 00:03:39 -04:00 |
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46efe447fa
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tweak settings
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2022-09-08 23:55:56 -04:00 |
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6ec5ca37b7
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fix whitespace and apply clang-format
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2022-09-08 23:40:37 -04:00 |
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dbbb858e3b
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Merge branch 'mdi_update' into mdi-tweak
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2022-09-08 23:37:05 -04:00 |
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45c2419c84
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fix bug exposed by extending the regex buffer
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2022-09-08 23:25:02 -04:00 |
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8f2ac43487
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set suffix flag
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2022-09-08 23:25:02 -04:00 |
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1b0865d180
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fix bug preventing correct energy & virial tallying
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2022-09-08 23:25:02 -04:00 |
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61e402de42
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increase regexp matching pattern size
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2022-09-08 23:25:01 -04:00 |
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cfc8137d2d
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add check to atom style dielectric code so it will only run with dielectric pair styles
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2022-09-08 23:24:56 -04:00 |
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1cd47b762b
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Update MDI plugin code
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2022-09-09 02:28:06 +00:00 |
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1fe8354c20
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must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
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2022-09-08 21:46:13 -04:00 |
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d434031200
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Merge branch 'develop' into dielectric-force-tests
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2022-09-08 16:21:27 -04:00 |
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0c7887f4db
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add check for triclinic box compatibility
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2022-09-08 13:06:09 -06:00 |
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d9785af63f
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archive example results
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2022-09-08 11:24:28 -06:00 |
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d2587cd45e
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print an error if the filename before '*' is too long for the regex matcher
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2022-09-07 21:06:01 -04:00 |
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c3af05c4fb
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extend the length to which the regex matcher checks strings to 256 chars.
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2022-09-07 20:47:01 -04:00 |
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4938bc6c70
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change LATTE howto README
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2022-09-07 14:28:16 -06:00 |
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80df29a736
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merged in develop
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2022-09-07 14:12:26 -06:00 |
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5c73befc66
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upgrade to MDI 1.4.9
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2022-09-07 13:57:20 -06:00 |
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94a72352f2
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Merge pull request #3427 from hammondkd/doc-fixes
Doc fixes (round 3)
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2022-09-07 12:33:26 -04:00 |
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61a7284676
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fix broken formatting
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2022-09-07 11:31:18 -04:00 |
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899de2d017
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Merge branch 'develop' into doc-fixes
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2022-09-07 11:28:10 -04:00 |
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19ed438fd6
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Merge pull request #3428 from akhlakm/improve-errors
Improve error messages for fix nve commands
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2022-09-07 11:23:23 -04:00 |
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157acbacba
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Merge pull request #3433 from rohskopf/multi-element-pytorch
Update ML-IAP multi-element PyTorch models
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2022-09-06 21:53:20 -04:00 |
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275b7d600f
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Merge pull request #3422 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-09-06 18:59:39 -04:00 |
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e563eb41c1
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Remove unnecessary comments
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2022-09-06 09:08:42 -06:00 |
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341f5cf40d
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Ensure all subnets are proper dtype
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2022-09-06 08:40:43 -06:00 |
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bd7a7d4f74
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Working MD with 2 atom types
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2022-09-06 08:21:01 -06:00 |
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dcf6bca3ad
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Output model loading statements on one proc
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2022-09-06 08:19:05 -06:00 |
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cad3cd7d8e
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fix a few typos with :doc: references
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2022-09-04 17:27:32 -04:00 |
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8121ec023a
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fix trailing whitespace
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2022-09-02 22:00:04 -04:00 |
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ffff660dd2
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improve error messages on fix_nve_limit
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2022-09-02 21:49:55 -04:00 |
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1f813a5eae
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improve error message on fix_nve_noforce
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2022-09-02 21:47:56 -04:00 |
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54d78e2f8e
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improve error messages on fix_nve_sphere
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2022-09-02 21:46:28 -04:00 |
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40b1b1c482
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support paths with blanks and avoid race condition when updating potentials
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2022-09-02 21:37:46 -04:00 |
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d6d6238d9f
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improve error message for fix_nve
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2022-09-02 21:29:30 -04:00 |
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d548c02a9e
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Math-related edits and code-block swaps; checkd builds for pdf and html docs
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2022-09-02 17:44:45 -05:00 |
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9928d41233
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Merge branch 'lammps:develop' into doc-fixes
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2022-09-02 16:12:34 -05:00 |
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724a7cb554
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fix typo
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2022-09-02 16:42:14 -04:00 |
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6c8750c041
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Merge branch 'develop' into collected-small-changes
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2022-09-02 16:41:14 -04:00 |
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d65a6b9404
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make procedure to replace downloaded potential file atomic
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2022-09-02 13:00:29 -04:00 |
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51a4819bfc
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Fixed an illegal preprocessor issue.
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2022-09-02 11:42:30 -04:00 |
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