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247c61c93f
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make portable to ubuntu
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2022-04-21 13:01:13 -04:00 |
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04afec7771
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fix minor doc issues
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2022-04-21 13:00:26 -04:00 |
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05a845fafd
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compute_dihedral finally agrees with numdiff!
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2022-04-21 18:37:26 +02:00 |
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6dcafd693f
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Update fix_nve.rst
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2022-04-21 10:13:05 -06:00 |
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1df430aef4
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align with doc folder makefile
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2022-04-21 12:02:05 -04:00 |
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b7a3af7bd1
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update plumed version in containers and install python3-venv
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2022-04-21 12:01:49 -04:00 |
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556ad777d1
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update code to use safe fread() and thus silence compiler warnings on ubuntu
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2022-04-21 11:53:59 -04:00 |
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b7d329f9b3
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remove unused field in class
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2022-04-21 07:58:54 -04:00 |
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1a8ba25444
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silence some excessive warning by the new Intel compilers
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2022-04-21 07:58:43 -04:00 |
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e9eb74e13a
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add missing override
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2022-04-21 07:50:48 -04:00 |
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c07551072d
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must check if externally set C++ standard is at least c++11
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2022-04-21 07:50:30 -04:00 |
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9cac62401d
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only set the C++ standard value if it is not set externally
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2022-04-20 19:32:42 -04:00 |
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96e22b1104
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disable CUDA support with Eigen3
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2022-04-20 18:50:55 -04:00 |
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5242b5557f
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Merge branch 'develop' into less-fmtlib-warnings
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2022-04-20 18:24:06 -04:00 |
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4544664edc
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comment out assertion causing many warnings
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2022-04-20 18:14:10 -04:00 |
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38093ffe47
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KOKKOS doesn't require nvcc_wrapper anymore when compiling with CMake
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2022-04-20 18:13:42 -04:00 |
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c62e2ad4d1
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disable warnings with PGI/NVHPC compilers and import CMAKE_TUNE_FLAGS
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2022-04-20 17:39:33 -04:00 |
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aebbd04297
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Merge pull request #3222 from akohlmey/fasthtml
Add fasthtml target for faster testing of .rst to .html translation
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2022-04-20 17:16:23 -04:00 |
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da0e0359b6
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Merge pull request #3221 from akohlmey/ttm_mod_fix
Fix file reader bug in fix ttm/mod
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2022-04-20 16:55:10 -04:00 |
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a8e5e0e515
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use python -m venv instead of virtualenv
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2022-04-20 15:49:22 -04:00 |
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42d875a411
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add fasthtml target for faster testing of .rst to html translation
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2022-04-20 15:02:00 -04:00 |
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a3a3354d1b
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fix file reader bug and add ttm/mod example
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2022-04-20 11:52:36 -04:00 |
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f6523851b5
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Explcitly state that fix nve uses velocity-Verlet integrator
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2022-04-20 08:58:53 -06:00 |
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df5b1a228d
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tweak epsilon for macos/arm64
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2022-04-19 21:57:43 -04:00 |
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71e96e8b7c
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Merge pull request #3212 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2022-04-18 09:33:28 -04:00 |
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f40b8f5694
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Merge branch 'develop' into dielectric-updates
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2022-04-17 17:47:55 -04:00 |
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9228855257
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cosmetic
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2022-04-17 17:47:38 -04:00 |
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c820eeb118
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re-apply clang-format
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2022-04-17 17:47:31 -04:00 |
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7c64ff6634
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Improved the precision of the conversion factor epsilon0e2q, added more options for units, ensured that qqrd2e be included in efield in several pair styles, and updated the fix polarize doc page
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2022-04-17 12:01:41 -05:00 |
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44e4510251
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replace vector for storing regions with unordered_set for simpler processing
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2022-04-16 11:17:55 -04:00 |
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aa4787f604
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complete region handling refactor
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2022-04-16 00:17:39 -04:00 |
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cbb4abc55c
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improve formatting
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2022-04-15 17:12:31 -04:00 |
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69d9c5187e
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refactor group access, enable and apply clang-format
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2022-04-15 15:29:43 -04:00 |
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4b400fb4a6
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overload count() function to pass in Region pointer directly
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2022-04-14 22:00:50 -04:00 |
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21f24ef572
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Merge pull request #3218 from lammps/mdi-new-functions
MDI new functions
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2022-04-14 20:48:51 -04:00 |
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a0a82cad0b
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Merge pull request #3214 from stanmoore1/kk_tersoff_bugfix
Fix issues in Kokkos Tersoff and Stillinger-Weber pair styles
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2022-04-14 17:28:59 -04:00 |
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e66fb6a1c1
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apply clang-format
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2022-04-14 17:28:05 -04:00 |
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64b1c45a49
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update MDI library and checksum
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2022-04-14 17:27:20 -04:00 |
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56bfa90a69
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adapt bpm/sphere atom style
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2022-04-14 17:23:11 -04:00 |
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20827b4105
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sync with new version of MDI library
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2022-04-14 15:00:09 -06:00 |
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111111b38b
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Merge branch 'develop' into atomvec-strings
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2022-04-14 16:52:04 -04:00 |
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26f6976568
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move errorfunction complement approximation factor into shared namespace
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2022-04-14 16:47:38 -04:00 |
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8b31edb102
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programming style updates and clang-format applied
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2022-04-14 16:47:10 -04:00 |
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81e203b5fa
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only allow "lj" and "real" units for now
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2022-04-14 16:43:59 -04:00 |
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4380ed23d1
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documentation and LAMMPS homepage URL updates
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2022-04-14 15:55:22 -04:00 |
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0cfb26799c
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Fix copy/paste error
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2022-04-14 13:47:57 -06:00 |
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5bd86a05b2
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Merge pull request #2906 from jtclemm/BPM
Adding package for bonded particle models
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2022-04-14 15:43:14 -04:00 |
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c5565a4e02
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Small tweaks
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2022-04-14 13:16:44 -06:00 |
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5c70f45feb
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updates to use new funcs from Python as well
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2022-04-14 10:49:12 -06:00 |
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29582f09a1
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add missing update to property_atom function API
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2022-04-14 12:34:58 -04:00 |
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