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deef9fae23
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fix bug with wrong mapping of pair style classes
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2022-04-30 19:15:00 -04:00 |
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1b8641685a
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Merge pull request #3242 from dxhisboy/develop
Adding saip/metal/opt and ilp/tmd/opt
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2022-04-30 12:59:41 -04:00 |
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672c063fd8
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add unit test for delete_atoms
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2022-04-29 22:33:15 -04:00 |
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2f599bace1
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enable and apply clang-format
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2022-04-29 22:01:34 -04:00 |
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f5113aa84a
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better error messages
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2022-04-29 21:59:37 -04:00 |
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31d6af6114
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add delete_atoms "variable" option
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2022-04-29 21:59:22 -04:00 |
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9c45af7730
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avoid potential 32-bit integer overflow
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2022-04-29 20:53:57 -04:00 |
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cac9fcaf86
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cannot build ELECTRODE package by default on native windows because it requires BLAS
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2022-04-29 20:18:50 -04:00 |
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4a3bcd9230
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Merge branch 'develop' into collected-small-changes
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2022-04-29 20:15:36 -04:00 |
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87b0939fe7
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Merge pull request #2871 from evoyiatzis/master
implementation of an "ellipsoidal" region option
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2022-04-29 19:46:15 -04:00 |
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44c4d0a4d6
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Merge pull request #3194 from robeme/electrode
ELECTRODE package for constant potential method
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2022-04-29 18:30:29 -04:00 |
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ee8d8042e6
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add example for YAML processing with Perl
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2022-04-29 17:42:23 -04:00 |
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514bfe77df
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apply changes suggested by @sjplimp
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2022-04-29 17:33:37 -04:00 |
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5e18f15435
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remove unused variables
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2022-04-29 15:29:04 -04:00 |
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d0938ce398
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apply clang-format
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2022-04-29 15:13:47 -04:00 |
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80c716b81f
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update false positives
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2022-04-29 15:11:11 -04:00 |
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f09e886fd2
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remove unused function
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2022-04-29 15:10:57 -04:00 |
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47f62838db
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Merge branch 'develop' into electrode
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2022-04-29 14:37:48 -04:00 |
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3c71c07048
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Merge pull request #3230 from athomps/snap-inner-mod
Snap inner cutoff improvements and porting to KOKKOS
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2022-04-29 14:36:48 -04:00 |
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37d2d9e013
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Remove trailing spaces
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2022-04-29 10:56:34 -06:00 |
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3f44f8f50d
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Merge pull request #3236 from lammps/fix-adapt-angle2
bug fix for new fix adapt angle support
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2022-04-29 12:50:10 -04:00 |
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df76673bee
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bdim --> adim in fix adapt
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2022-04-29 10:10:36 -06:00 |
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2f8e708184
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more whitespace
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2022-04-29 09:37:27 -06:00 |
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894b7810b2
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whitespace
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2022-04-29 09:32:24 -06:00 |
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57098f3df7
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Remove extra files
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2022-04-29 09:22:14 -06:00 |
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69a79ba082
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whitespace
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2022-04-29 09:17:24 -06:00 |
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641e769bde
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Revert a3c6baad4c
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2022-04-29 09:03:44 -06:00 |
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435f652263
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removed trailing whitespace in pair_ilp_tmd_opt and pair_saip_metal_opt
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2022-04-29 22:54:41 +08:00 |
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6ced400207
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change saip and tmd to virtual public inherit, so that corresponding opt package can compile
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2022-04-29 22:28:48 +08:00 |
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f93ac86c53
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updated Install.sh for OPT package to adopt new interlayer potential optimizations
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2022-04-29 22:05:52 +08:00 |
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943cb531bf
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Modified chunk code of pair_ilp_graphene_hbn_opt for adopting pair_saip_metal_opt and pair_ilp_tmd_opt
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2022-04-29 21:56:52 +08:00 |
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c34efcc718
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fixed multielement assignment error
tested in CPU and GPU mode, gets same output for eneriges and forces as build without KOKKOS for various settings of sinner, dinner
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2022-04-29 07:53:39 -06:00 |
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2292caef38
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updated sinner/dinner log output
now logmsg displays all element params for sinner, dinner on same line (replaces only first param + ...)
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2022-04-29 07:48:02 -06:00 |
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9c48a75c8e
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fix issues reported by coverity scan
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2022-04-29 06:49:47 -04:00 |
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b2300ba9cb
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Merge branch 'develop' into collected-small-changes
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2022-04-29 05:51:05 -04:00 |
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6fb3cef39f
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Merge pull request #3031 from Iximiel/develop
Second Moment Aproximation to the Tight Binding addes as pair style
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2022-04-28 22:32:38 -04:00 |
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cb41e354b8
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Merge pull request #3238 from akohlmey/doc-math-funcs
Document special math functions
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2022-04-28 22:11:09 -04:00 |
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7d9cdc7ec4
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update documentation. more examples. document fix_modify options
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2022-04-28 18:34:49 -04:00 |
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bf8f5e2f87
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more compact output
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2022-04-28 18:08:59 -04:00 |
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a3e0e1a6eb
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fixed multielement assignment error
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2022-04-28 15:57:53 -06:00 |
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2ae9ca5073
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swap rows and columns back for easier import into pandas
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2022-04-28 16:03:04 -04:00 |
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f25b60fded
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simplify pandas processing. add missing image with plot
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2022-04-28 16:02:45 -04:00 |
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f09556018b
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fix bugs reported by @jibril-b-coulibaly
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2022-04-28 14:47:53 -04:00 |
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04b46a9ce8
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implement yaml output for mode vector
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2022-04-28 14:33:15 -04:00 |
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eb5d867adf
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Improve erfc
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2022-04-28 13:45:57 +00:00 |
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2f71c96bde
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add yaml format output for mode scalar
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2022-04-28 07:46:47 -04:00 |
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09ed718c14
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add example to plot thermo data with pandas+matplotlib
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2022-04-28 07:45:51 -04:00 |
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cfc4dcea3d
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must quote keyword data to avoid issues parsing the YAML data
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2022-04-28 07:34:23 -04:00 |
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33a63e5cd3
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remove dead code to silence compiler warnings
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2022-04-28 03:03:29 -04:00 |
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a05bdfa76c
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add override to polymorph functions
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2022-04-27 18:36:00 -04:00 |
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